Phenylene, a significant structural motif in organic chemistry, exhibits remarkable electron delocalization and stability. In this paper, we first present reduction formulas for computing the matching polynomial and the independence polynomial of any phenylene chain using the transfer matrix technique. We then derive computational formulas for the Hosoya index and the Merrifield–Simmons index of phenylene chains. Additionally, we obtain the expected values of the Hosoya index and the Merrifield–Simmons index for a random phenylene chain.
{"title":"Computing the Matching Polynomials and Independence Polynomials of Phenylene Chains","authors":"Hanlin Chen, Xiang Gao","doi":"10.1002/qua.70002","DOIUrl":"https://doi.org/10.1002/qua.70002","url":null,"abstract":"<div>\u0000 \u0000 <p>Phenylene, a significant structural motif in organic chemistry, exhibits remarkable electron delocalization and stability. In this paper, we first present reduction formulas for computing the matching polynomial and the independence polynomial of any phenylene chain using the transfer matrix technique. We then derive computational formulas for the Hosoya index and the Merrifield–Simmons index of phenylene chains. Additionally, we obtain the expected values of the Hosoya index and the Merrifield–Simmons index for a random phenylene chain.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143119484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The main goal is to use the fractional natural decomposition approach to solve diffusion equations related to oil pollution. We examine a model that depicts the evolution of chemical processes in a network that burns helium. Elegant consolidations of nature transform with Adomian decomposition method are made possible by the Caputo operator with fractional order taken into consideration and hired algorithm. We looked at the expected model in a different sequence using fraction to show the expected algorithm's proficiency. Moreover, plots for various arbitrary orders have taken use of the physical characteristics of the obtained results. The obtained findings verify that the algorithm under consideration is highly efficient, methodical, straightforward to use, and accurate in examining the characteristics of the fractional differential system connected to related fields.
{"title":"Fractional Approach for Diffusion Equations Arising From Oil Pollution Using the Fractional Natural Decomposition Method","authors":"Faruk Düşünceli, Ercan Çelik","doi":"10.1002/qua.27529","DOIUrl":"https://doi.org/10.1002/qua.27529","url":null,"abstract":"<div>\u0000 \u0000 <p>The main goal is to use the fractional natural decomposition approach to solve diffusion equations related to oil pollution. We examine a model that depicts the evolution of chemical processes in a network that burns helium. Elegant consolidations of nature transform with Adomian decomposition method are made possible by the Caputo operator with fractional order taken into consideration and hired algorithm. We looked at the expected model in a different sequence using fraction to show the expected algorithm's proficiency. Moreover, plots for various arbitrary orders have taken use of the physical characteristics of the obtained results. The obtained findings verify that the algorithm under consideration is highly efficient, methodical, straightforward to use, and accurate in examining the characteristics of the fractional differential system connected to related fields.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143119483","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
<p>K. Fatima, Z. Abbas, F. Butt, et al., “First-Principles Quantum Analysis of Promising Double Perovskites Z<sub>2</sub>SiF<sub>6</sub> (Z = K, Li, Na, Rb) as Prospective Light Harvesting Materials: Optoelectronic, Structural and Thermodynamic Properties,” <i>International Journal of Quantum Chemistry</i> 123, no. 18 (2023): e27179, https://doi.org/10.1002/qua.27179.</p><p>Previously, we added the approximate values of the threshold energies in the manuscript. However, now we have added different values for all threshold energies and also added insets in the figures to show difference between the curves of various compounds. Accordingly in this Correction we have reported the corrected versions of Figure 8, Table 5, and Figure 9.</p><p></p><p><b>FIGURE 9</b> | (a) Reflectivity <span></span><math> <semantics> <mrow> <mi>R</mi> <mrow> <mo>(</mo> <mi>ω</mi> <mo>)</mo> </mrow> </mrow> <annotation>$$ Rleft(omega right) $$</annotation> </semantics></math>, (b) energy loss function <span></span><math> <semantics> <mrow> <msub> <mi>E</mi> <mtext>loss</mtext> </msub> <mrow> <mo>(</mo> <mi>ω</mi> <mo>)</mo> </mrow> </mrow> <annotation>$$ {E}_{mathrm{loss}}left(omega right) $$</annotation> </semantics></math>, (c) real conductivity <span></span><math> <semantics> <mrow> <mi>σ</mi> <mrow> <mo>(</mo> <mi>ω</mi> <mo>)</mo> </mrow> </mrow> <annotation>$$ sigma left(omega right) $$</annotation> </semantics></math> and (d) absorption coefficient <span></span><math> <semantics> <mrow> <mi>I</mi> <mrow> <mo>(</mo> <mi>ω</mi> <mo>)</mo> </mrow> </mrow> <annotation>$$ Ileft(omega right) $$</annotation> </semantics></math> and for Z<sub>2</sub>SiF<sub>6</sub> (Z = K, Li, Na, Rb).</p><p><b>TABLE 5</b> | Calculated threshold values (eV) of optical parameters (<span></span><math> <semantics> <mrow> <msub> <mi>ε</mi> <mn>2</mn> </msub> <mrow> <mo>(</mo> <m
{"title":"Correction to “First-Principles Quantum Analysis of Promising Double Perovskites Z2SiF6 (Z = K, Li, Na, Rb) as Prospective Light Harvesting Materials: Optoelectronic, Structural and Thermodynamic Properties”","authors":"","doi":"10.1002/qua.27519","DOIUrl":"https://doi.org/10.1002/qua.27519","url":null,"abstract":"<p>K. Fatima, Z. Abbas, F. Butt, et al., “First-Principles Quantum Analysis of Promising Double Perovskites Z<sub>2</sub>SiF<sub>6</sub> (Z = K, Li, Na, Rb) as Prospective Light Harvesting Materials: Optoelectronic, Structural and Thermodynamic Properties,” <i>International Journal of Quantum Chemistry</i> 123, no. 18 (2023): e27179, https://doi.org/10.1002/qua.27179.</p><p>Previously, we added the approximate values of the threshold energies in the manuscript. However, now we have added different values for all threshold energies and also added insets in the figures to show difference between the curves of various compounds. Accordingly in this Correction we have reported the corrected versions of Figure 8, Table 5, and Figure 9.</p><p></p><p><b>FIGURE 9</b> | (a) Reflectivity <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>R</mi>\u0000 <mrow>\u0000 <mo>(</mo>\u0000 <mi>ω</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 </mrow>\u0000 <annotation>$$ Rleft(omega right) $$</annotation>\u0000 </semantics></math>, (b) energy loss function <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mi>E</mi>\u0000 <mtext>loss</mtext>\u0000 </msub>\u0000 <mrow>\u0000 <mo>(</mo>\u0000 <mi>ω</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 </mrow>\u0000 <annotation>$$ {E}_{mathrm{loss}}left(omega right) $$</annotation>\u0000 </semantics></math>, (c) real conductivity <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>σ</mi>\u0000 <mrow>\u0000 <mo>(</mo>\u0000 <mi>ω</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 </mrow>\u0000 <annotation>$$ sigma left(omega right) $$</annotation>\u0000 </semantics></math> and (d) absorption coefficient <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>I</mi>\u0000 <mrow>\u0000 <mo>(</mo>\u0000 <mi>ω</mi>\u0000 <mo>)</mo>\u0000 </mrow>\u0000 </mrow>\u0000 <annotation>$$ Ileft(omega right) $$</annotation>\u0000 </semantics></math> and for Z<sub>2</sub>SiF<sub>6</sub> (Z = K, Li, Na, Rb).</p><p><b>TABLE 5</b> | Calculated threshold values (eV) of optical parameters (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mi>ε</mi>\u0000 <mn>2</mn>\u0000 </msub>\u0000 <mrow>\u0000 <mo>(</mo>\u0000 <m","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27519","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143118016","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Chemical graph theory is an important field in mathematical chemistry that uses domination degree-based indices to convert the chemical structure of molecules into numerical values. These indices help investigate physico-chemical properties, pharmacokinetic properties, and biological activity in QSPR and QSAR studies. Among the most life-threatening diseases, cancer remains a major global health concern. Various anticancer drugs like Tegafur, Floxuridine, etc., are employed to combat different cancer types. This paper designs a QSPR model to predict selected physico-chemical and ADMET properties of these anticancer drugs using indices like the first, second, and modified first Zagreb domination topological index; forgotten, hyper, and modified forgotten domination topological index; and first, second, and modified first Zagreb -domination topological index; forgotten, hyper, and modified forgotten -domination topological index, via - and -polynomials. The relationship analyzes for these properties with the domination degree-based indices are conducted using the inverse cubic regression method. The results can correlate with other properties, aiding in constructing a disease-based drug library.
{"title":"Quantitative Structure-Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices","authors":"Geethu Kuriachan, Parthiban Angamuthu","doi":"10.1002/qua.27525","DOIUrl":"https://doi.org/10.1002/qua.27525","url":null,"abstract":"<div>\u0000 \u0000 <p>Chemical graph theory is an important field in mathematical chemistry that uses domination degree-based indices to convert the chemical structure of molecules into numerical values. These indices help investigate physico-chemical properties, pharmacokinetic properties, and biological activity in QSPR and QSAR studies. Among the most life-threatening diseases, cancer remains a major global health concern. Various anticancer drugs like Tegafur, Floxuridine, etc., are employed to combat different cancer types. This paper designs a QSPR model to predict selected physico-chemical and ADMET properties of these anticancer drugs using indices like the first, second, and modified first Zagreb domination topological index; forgotten, hyper, and modified forgotten domination topological index; and first, second, and modified first Zagreb <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>γ</mi>\u0000 </mrow>\u0000 <annotation>$$ gamma $$</annotation>\u0000 </semantics></math>-domination topological index; forgotten, hyper, and modified forgotten <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>γ</mi>\u0000 </mrow>\u0000 <annotation>$$ gamma $$</annotation>\u0000 </semantics></math>-domination topological index, via <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>ϕ</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>d</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {phi}_d $$</annotation>\u0000 </semantics></math>- and <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>ϕ</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>γ</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {phi}_{gamma } $$</annotation>\u0000 </semantics></math>-polynomials. The relationship analyzes for these properties with the domination degree-based indices are conducted using the inverse cubic regression method. The results can correlate with other properties, aiding in constructing a disease-based drug library.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142868731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Oligothiophenes have attracted a lot of attention due to their excellent photoelectric properties. However, the effects of ring fusion and furan substitution on the optoelectrical properties of oligothiophenes are still unclear. In this study, based on popular pentathiophene, eight molecules including three ring-fused and five furan-substituted derivatives are systematically designed, and their frontier molecular orbitals, dipole moments, planarity, exciton binding energy (Eb), singlet-triplet energy differences, and fluorescence quantum yields are calculated. The computed data demonstrate that full-ring fusion and two- and more-furan substitutions can greatly enhance the fluorescence quantum yields. Five potential molecules with about 100% of fluorescence quantum yield, i.e., TTTTT, SOSOS, OSOSO, SOOOS, and OOOOO, are screened. The results show that to obtain high fluorescence quantum yield, high Eb is required, and the flexible torsional displacement during the excitation from ground to the first excited state should be removed as much as possible. This work sheds some light on the future design of high-performance oligothiophene-based fluorescent materials.
{"title":"Furan Substitution and Ring Fusion Strategies for Enhancing the Fluorescence Performance of Oligothiophene","authors":"Yaoxuan Zhang, Xiping Zhu, Shaohui Zheng","doi":"10.1002/qua.27528","DOIUrl":"https://doi.org/10.1002/qua.27528","url":null,"abstract":"<div>\u0000 \u0000 <p>Oligothiophenes have attracted a lot of attention due to their excellent photoelectric properties. However, the effects of ring fusion and furan substitution on the optoelectrical properties of oligothiophenes are still unclear. In this study, based on popular pentathiophene, eight molecules including three ring-fused and five furan-substituted derivatives are systematically designed, and their frontier molecular orbitals, dipole moments, planarity, exciton binding energy (<i>E</i><sub>b</sub>), singlet-triplet energy differences, and fluorescence quantum yields are calculated. The computed data demonstrate that full-ring fusion and two- and more-furan substitutions can greatly enhance the fluorescence quantum yields. Five potential molecules with about 100% of fluorescence quantum yield, i.e., TTTTT, SOSOS, OSOSO, SOOOS, and OOOOO, are screened. The results show that to obtain high fluorescence quantum yield, high <i>E</i><sub>b</sub> is required, and the flexible torsional displacement during the excitation from ground to the first excited state should be removed as much as possible. This work sheds some light on the future design of high-performance oligothiophene-based fluorescent materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142868729","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The global potential energy surface (PES) of PH2+(13A″) was constructed using permutation invariant polynomial neural network method based on 18 566 ab initio energy points. In ab initio calculation, aug-cc-pVQZ and aug-cc-pwCVQZ basis sets were used for H and P+, respectively. The topographic features of the PES were discussed in detail and compared with available theoretical and experimental values. The results indicate that the PES is well fitted by using neural network method. In addition, quasi-classical trajectory (QCT) calculations were carried out for the P+(3P) + D2 reaction in the collision energy range from 1.2 to 8.0 eV. The integral cross sections were reported and compared with experimental data. The differential cross sections were also calculated, and it reflects that the “complex-forming” mechanism dominates the reaction in the low collision energy range, and direct abstraction mechanism plays a dominant role in the high collision energy range.
{"title":"Global Analytic Potential Energy Surface of PH2+ (13A″) and Dynamics Studies of the P+(3P) + D2 Reaction","authors":"Meirong Li, Xia Li, Zhiyong Yang, Ziliang Zhu, Wei Xing","doi":"10.1002/qua.70004","DOIUrl":"https://doi.org/10.1002/qua.70004","url":null,"abstract":"<div>\u0000 \u0000 <p>The global potential energy surface (PES) of PH<sub>2</sub><sup>+</sup>(1<sup>3</sup>A″) was constructed using permutation invariant polynomial neural network method based on 18 566 ab initio energy points. In ab initio calculation, aug-cc-pVQZ and aug-cc-pwCVQZ basis sets were used for H and P<sup>+</sup>, respectively. The topographic features of the PES were discussed in detail and compared with available theoretical and experimental values. The results indicate that the PES is well fitted by using neural network method. In addition, quasi-classical trajectory (QCT) calculations were carried out for the P<sup>+</sup>(<sup>3</sup>P) + D<sub>2</sub> reaction in the collision energy range from 1.2 to 8.0 eV. The integral cross sections were reported and compared with experimental data. The differential cross sections were also calculated, and it reflects that the “complex-forming” mechanism dominates the reaction in the low collision energy range, and direct abstraction mechanism plays a dominant role in the high collision energy range.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142868728","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We consider wavefunctions built from antisymmetrized products of two-electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one-electron wavefunctions (orbitals) (i.e., a Slater determinant). Extensive use of geminals in wavefunctions has been limited by their high cost stemming from the many combinations of the two-electron basis functions (orbital pairs) used to build the geminals. When evaluating the overlap of the APG wavefunction with an orthogonal Slater determinant, this cost can be interpreted as the cost of evaluating the permanent, resulting from the symmetry with respect to the interchange of orbital pairs, and the cost of assigning the occupied orbitals to the orbital pairs of the wavefunction. Focusing on the latter, we present a graphical interpretation of the Slater determinant and utilize the maximum weighted matching algorithm to estimate the combination of orbital pairs with the largest contribution to the overlap. Then, the cost due to partitioning the occupied orbitals in the overlap is reduced from to . Computational results show that many of these combinations are not necessary to obtain an accurate solution to the wavefunction. Because the APG wavefunction is the most general of the geminal wavefunctions, this approach can be applied to any of the simpler geminal wavefunction ansätze. In fact, this approach may even be extended to generalized quasiparticle wavefunctions, opening the door to tractable wavefunctions built using components of arbitrary numbers of electrons, not just two electrons.
{"title":"Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions","authors":"Michelle Richer, Taewon D. Kim, Paul W. Ayers","doi":"10.1002/qua.70000","DOIUrl":"https://doi.org/10.1002/qua.70000","url":null,"abstract":"<p>We consider wavefunctions built from antisymmetrized products of two-electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one-electron wavefunctions (orbitals) (i.e., a Slater determinant). Extensive use of geminals in wavefunctions has been limited by their high cost stemming from the many combinations of the two-electron basis functions (orbital pairs) used to build the geminals. When evaluating the overlap of the APG wavefunction with an orthogonal Slater determinant, this cost can be interpreted as the cost of evaluating the permanent, resulting from the symmetry with respect to the interchange of orbital pairs, and the cost of assigning the occupied orbitals to the orbital pairs of the wavefunction. Focusing on the latter, we present a graphical interpretation of the Slater determinant and utilize the maximum weighted matching algorithm to estimate the combination of orbital pairs with the largest contribution to the overlap. Then, the cost due to partitioning the occupied orbitals in the overlap is reduced from <span></span><math>\u0000 <mrow>\u0000 <mi>𝒪</mi>\u0000 <mo>(</mo>\u0000 <mo>(</mo>\u0000 <mi>N</mi>\u0000 <mo>−</mo>\u0000 <mn>1</mn>\u0000 <mo>)</mo>\u0000 <mo>!</mo>\u0000 <mo>!</mo>\u0000 <mo>)</mo>\u0000 </mrow></math> to <span></span><math>\u0000 <mrow>\u0000 <mi>𝒪</mi>\u0000 <mo>(</mo>\u0000 <msup>\u0000 <mrow>\u0000 <mi>N</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>3</mn>\u0000 </mrow>\u0000 </msup>\u0000 <mi>log</mi>\u0000 <mi>N</mi>\u0000 <mo>)</mo>\u0000 </mrow></math>. Computational results show that many of these combinations are not necessary to obtain an accurate solution to the wavefunction. Because the APG wavefunction is the most general of the geminal wavefunctions, this approach can be applied to any of the simpler geminal wavefunction ansätze. In fact, this approach may even be extended to generalized quasiparticle wavefunctions, opening the door to tractable wavefunctions built using components of arbitrary numbers of electrons, not just two electrons.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 1","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70000","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142868730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Gaël Mouzong D'Ambassa, Jean Moto Ongagna, Abel Idrice Adjieufack, Djendo Mazia Suzane Leonie, Désiré Bikele Mama
In this paper, we have explored the influence of alkylene-bridged length and coordination mode on the reactivity of a series of 24 alkylene-bridged palladium complexes using computational tools (B3PW91/LANL2DZ//6-31G(d) level) in gas phase and DMSO. These palladium complexes prefer a boat and chair configuration for methylene and ethylene bridge length, respectively. In addition, phenyl and nitro complexes present a higher activation for Pd—C bonds while the most stable Pd⋯C interactions are observed for abnormal mode with methylene bridge. According to the energy decomposition analysis (EDA), hydrogen and phenyl complexes in both chelation modes present a better electrostatic character. Moreover, Pd⋯C interactions are stronger compared to the Pd⋯X ones for ethylene-bridged abnormal complexes (in gas phase). Finally, the donation/back-donation ratio (d/b) values reveal the Fischer carbene character of these [bis(NHC)]⋯[PdX2] interactions. Concerning the hybridization around the metal cation for the Pd—C bond, the sp2d type is observed for methylene-bridged palladium complexes while the sp3 one is observed for ethylene bridge complexes.
{"title":"Deciphering the Influence of Alkylene Bridged and Chelating Mode on Pd—C and Pd—X (X = Cl, Br, and I) Bonding Interaction Within Bis-(NHC)-Palladium Complexes Using Quantum Chemistry Tools","authors":"Gaël Mouzong D'Ambassa, Jean Moto Ongagna, Abel Idrice Adjieufack, Djendo Mazia Suzane Leonie, Désiré Bikele Mama","doi":"10.1002/qua.27522","DOIUrl":"https://doi.org/10.1002/qua.27522","url":null,"abstract":"<div>\u0000 \u0000 <p>In this paper, we have explored the influence of alkylene-bridged length and coordination mode on the reactivity of a series of 24 alkylene-bridged palladium complexes using computational tools (B3PW91/LANL2DZ//6-31G(d) level) in gas phase and DMSO. These palladium complexes prefer a boat and chair configuration for methylene and ethylene bridge length, respectively. In addition, phenyl and nitro complexes present a higher activation for Pd—C bonds while the most stable Pd⋯C interactions are observed for abnormal mode with methylene bridge. According to the energy decomposition analysis (EDA), hydrogen and phenyl complexes in both chelation modes present a better electrostatic character. Moreover, Pd⋯C interactions are stronger compared to the Pd⋯X ones for ethylene-bridged abnormal complexes (in gas phase). Finally, the donation/back-donation ratio (<i>d</i>/<i>b</i>) values reveal the Fischer carbene character of these [bis(NHC)]⋯[PdX<sub>2</sub>] interactions. Concerning the hybridization around the metal cation for the Pd—C bond, the sp<sup>2</sup>d type is observed for methylene-bridged palladium complexes while the sp<sup>3</sup> one is observed for ethylene bridge complexes.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 24","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ali Raza, Muhammad Waheed Rasheed, Abid Mahboob, Mishal Ismaeel
Topological indices (TIs) are numerical parameters that characterize the biochemical and physio-chemical properties of compounds. These graph-based descriptors are valuable tools for predicting key attributes, such as melting points, boiling points, bond energies, and bond lengths, based on the molecular structures of the compounds. A variety of TIs have been developed, including the Randić index, Zagreb index, atom-bond connectivity index, geometric index, and harmonic index. In this work, we introduce a new topological index called the neighborhood face index, which demonstrates a strong correlation with various physical properties such as bond energies and boiling points, achieving a correlation coefficient of . This indicates its robust predictive capability. Furthermore, the results are thoroughly analyzed using graphical tools to provide deeper insights.
{"title":"Neighborhood Face Index: A New Quantitative Structure Property Relationship (QSPR) Approach for Predicting Physical Properties of Polycyclic Chemical Compounds","authors":"Ali Raza, Muhammad Waheed Rasheed, Abid Mahboob, Mishal Ismaeel","doi":"10.1002/qua.27524","DOIUrl":"https://doi.org/10.1002/qua.27524","url":null,"abstract":"<div>\u0000 \u0000 <p>Topological indices (TIs) are numerical parameters that characterize the biochemical and physio-chemical properties of compounds. These graph-based descriptors are valuable tools for predicting key attributes, such as melting points, boiling points, bond energies, and bond lengths, based on the molecular structures of the compounds. A variety of TIs have been developed, including the Randić index, Zagreb index, atom-bond connectivity index, geometric index, and harmonic index. In this work, we introduce a new topological index called the neighborhood face index, which demonstrates a strong correlation with various physical properties such as bond energies and boiling points, achieving a correlation coefficient of <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>R</mi>\u0000 <mo>≥</mo>\u0000 <mn>0.9994</mn>\u0000 </mrow>\u0000 <annotation>$$ Rge 0.9994 $$</annotation>\u0000 </semantics></math>. This indicates its robust predictive capability. Furthermore, the results are thoroughly analyzed using graphical tools to provide deeper insights.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 24","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860683","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Alzheimer's disease (AD) is a neurodegenerative condition that leads to the deterioration of brain cells, resulting in memory loss, thinking, and executive skills. In this work, 4-amino-2-chloro-6,7-dimethoxyquinazoline (ACDQ) has been studied using the 6–311++G(d,p) B3LYP functional of the density functional theory (DFT) approach utilizing a basis set. Geometry optimization and fundamental vibrational frequencies are calculated using the above method. The spectroscopic investigations such as FT-IR, FT-Raman, and UV–Vis spectra are performed on the selected compound. The time-dependent DFT calculations are performed in the gas and water phases to determine electronic properties and energy gap using the same basis set. Charge density distributions have been used to illustrate the energy gap between the highest occupied and lowest unoccupied molecular orbitals. Mulliken population analysis is performed to determine the atomic charges of ACDQ. From the natural bond orbital analysis, it is observed that there is a significant electron delocalization in ACDQ due to the presence of intramolecular interactions. To evaluate ACDQ's anti-Alzheimer potential, a molecular docking simulation is used to assess its structural stability and biological activity against proteins associated with Alzheimer's disease. Our docking study revealed that, ACDQ has a strong interaction with 4EY7 protein with binding energy of −8.1 kcal mol−1. Additionally, metrics such as the root mean square deviation (RMSD), root mean square fluctuation (RMSF), and the radius of gyration are considered (Rg) were computed using molecular dynamics simulations to evaluate the stability of the protein–ligand interaction. Studies on the ADMET prediction of ACDQ have also been carried out. The findings of the current study support the potential of ACDQ as an effective lead therapeutic for Alzheimer's disease.
{"title":"Combined Experimental and Computational Investigations of 4-Amino-2-Chloro-6,7-Dimethoxyquinazoline as Potential Anti-Alzheimer Agent","authors":"Karthikeyan Asokan, Karthik Nallasamy, Sumathi Sivaraman, Jeyavijayan Subbiah, Selvarengan Paranthaman","doi":"10.1002/qua.27527","DOIUrl":"https://doi.org/10.1002/qua.27527","url":null,"abstract":"<div>\u0000 \u0000 <p>Alzheimer's disease (AD) is a neurodegenerative condition that leads to the deterioration of brain cells, resulting in memory loss, thinking, and executive skills. In this work, 4-amino-2-chloro-6,7-dimethoxyquinazoline (ACDQ) has been studied using the 6–311++G(d,p) B3LYP functional of the density functional theory (DFT) approach utilizing a basis set. Geometry optimization and fundamental vibrational frequencies are calculated using the above method. The spectroscopic investigations such as FT-IR, FT-Raman, and UV–Vis spectra are performed on the selected compound. The time-dependent DFT calculations are performed in the gas and water phases to determine electronic properties and energy gap using the same basis set. Charge density distributions have been used to illustrate the energy gap between the highest occupied and lowest unoccupied molecular orbitals. Mulliken population analysis is performed to determine the atomic charges of ACDQ. From the natural bond orbital analysis, it is observed that there is a significant electron delocalization in ACDQ due to the presence of intramolecular interactions. To evaluate ACDQ's anti-Alzheimer potential, a molecular docking simulation is used to assess its structural stability and biological activity against proteins associated with Alzheimer's disease. Our docking study revealed that, ACDQ has a strong interaction with 4EY7 protein with binding energy of −8.1 kcal mol<sup>−1</sup>. Additionally, metrics such as the root mean square deviation (RMSD), root mean square fluctuation (RMSF), and the radius of gyration are considered (<i>R</i><sub>g</sub>) were computed using molecular dynamics simulations to evaluate the stability of the protein–ligand interaction. Studies on the ADMET prediction of ACDQ have also been carried out. The findings of the current study support the potential of ACDQ as an effective lead therapeutic for Alzheimer's disease.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"124 24","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142860630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}