Pub Date : 2023-07-15DOI: 10.34198/ejcs.10223.195211
L. Türker
In the present density functional study neutral and positively charged (mono and dication forms) nitrophenyl-N-methylnitramines have been considered within the constraints of the theory and the basis set employed. Depending on the closed and open-shell nature of the systems considered, B3LYP/6-31++G(d,p) and UB3LYP/6-31++G(d,p) level of theories have been adopted, respectively. Some quantum chemical properties of those neutral and cationic systems have been obtained and discussed. The neutral and monocation systems are found to have exothermic heat of formation values and favorable Gibbs free energy of formations at the standard state. All the neutral systems and the monocations, except just one case, are electronically stable. In the ortho monocation case nitramine group decomposes by releasing the nitro moiety. Whereas, all the dication systems considered undergo similar type decomposition. In all the neutral systems, the nitro group of nitramine moiety possesses some minute negative partial charge, but in the monocation systems it has some positive partial charge (decomposed or not). In contrast, the dication forms, release nitramine NO2 moiety which carries positive formal charge.
在目前的密度功能研究中，中性和带正电的(单和阳离子形式)硝基苯基- n -甲基硝胺在理论和所采用的基集的限制下被考虑。根据所考虑的系统的闭壳和开壳性质，分别采用了B3LYP/6-31++G(d,p)和UB3LYP/6-31++G(d,p)两个层次的理论。得到并讨论了这些中性和阳离子体系的一些量子化学性质。中性体系和单态体系在标准状态下具有放热生成热值和有利的吉布斯生成自由能。除了一种情况外，所有中性系统和单态系统都是电子稳定的。在邻位单位的情况下，硝胺基团通过释放硝基部分而分解。然而，所考虑的所有指示系统都经历类似的类型分解。在所有中性体系中，硝胺部分的硝基都带有少量的部分负电荷，而在单离子体系中，硝胺部分带有部分正电荷(分解与否)。与此相反，反应形式释放出带正形式电荷的硝胺NO2部分。
{"title":"Neutral and Charged Nitrophenyl-N-methylnitramines - A DFT Treatment","authors":"L. Türker","doi":"10.34198/ejcs.10223.195211","DOIUrl":"https://doi.org/10.34198/ejcs.10223.195211","url":null,"abstract":"In the present density functional study neutral and positively charged (mono and dication forms) nitrophenyl-N-methylnitramines have been considered within the constraints of the theory and the basis set employed. Depending on the closed and open-shell nature of the systems considered, B3LYP/6-31++G(d,p) and UB3LYP/6-31++G(d,p) level of theories have been adopted, respectively. Some quantum chemical properties of those neutral and cationic systems have been obtained and discussed. The neutral and monocation systems are found to have exothermic heat of formation values and favorable Gibbs free energy of formations at the standard state. All the neutral systems and the monocations, except just one case, are electronically stable. In the ortho monocation case nitramine group decomposes by releasing the nitro moiety. Whereas, all the dication systems considered undergo similar type decomposition. In all the neutral systems, the nitro group of nitramine moiety possesses some minute negative partial charge, but in the monocation systems it has some positive partial charge (decomposed or not). In contrast, the dication forms, release nitramine NO2 moiety which carries positive formal charge.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90860785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-07-07DOI: 10.34198/ejcs.10223.185194
Dame Cissé, B. Ndiaye, I. Diagne, C. Dione, M. Ndiaye, M. Hane, Sitor Diouf, Mame Mor Dione, A. Diop, M. Millet
To reduce losses and increase agricultural yields, farmers, in addition to fertilizers, use pesticides to achieve their objectives. With the absence of recognized commercial companies in the sale of pesticides, growers buy these products in the local market. Most of its farmers are not trained in the management and use of pesticides, so they are often the first to introduce them. To evaluate the management and utilization of its products, a survey of 50 producers indicates that more than 20 commercial specialities are registered, of which 15 names are known. The most the pesticides are emulsifiable concentrate (EC) and two are granules. This study has shown that 76% of farmers are combined chemical fertilizer and composts and 72% of them are used pesticides for the insects. Used one week by 68% growers, 41.18% of packaging and bottles are discarded in the environment after and 5.88% of containers are brought at home. Despite frequent contact with these toxic products with different symptoms, many producers are not consulted after their campaigns for a health check-up.
{"title":"Evaluation of the Use and Management Practices of Fertilizers and Pesticides by Farmers in the Municipality of Sadio (Senegal)","authors":"Dame Cissé, B. Ndiaye, I. Diagne, C. Dione, M. Ndiaye, M. Hane, Sitor Diouf, Mame Mor Dione, A. Diop, M. Millet","doi":"10.34198/ejcs.10223.185194","DOIUrl":"https://doi.org/10.34198/ejcs.10223.185194","url":null,"abstract":"To reduce losses and increase agricultural yields, farmers, in addition to fertilizers, use pesticides to achieve their objectives. With the absence of recognized commercial companies in the sale of pesticides, growers buy these products in the local market. Most of its farmers are not trained in the management and use of pesticides, so they are often the first to introduce them. To evaluate the management and utilization of its products, a survey of 50 producers indicates that more than 20 commercial specialities are registered, of which 15 names are known. The most the pesticides are emulsifiable concentrate (EC) and two are granules. This study has shown that 76% of farmers are combined chemical fertilizer and composts and 72% of them are used pesticides for the insects. Used one week by 68% growers, 41.18% of packaging and bottles are discarded in the environment after and 5.88% of containers are brought at home. Despite frequent contact with these toxic products with different symptoms, many producers are not consulted after their campaigns for a health check-up.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87805705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-06-08DOI: 10.34198/ejcs.10223.167183
L. Türker
Phellandrenes are naturally occurring cyclic dienes belonging to cyclic monoterpene class and have many medicinal applications. In the present study, some resonance stabilized radicals from α- and β-phellandrene and also some closed shell structures from those radicals have been investigated within the constraints of density functional theory and basis set employed. For structure optimizations of the closed-shell and open-shell structures, B3LYP/6-311++G(d,p) and UB3LYP/6-311++G(d,p) level of theories have been adopted, respectively. All the systems considered have been found to be thermo chemically favorable and electronically stable. Various structural, quantum chemical and spectral properties of them have been obtained and discussed.
{"title":"Phellandrenes and Some Species from Them - A DFT Treatment","authors":"L. Türker","doi":"10.34198/ejcs.10223.167183","DOIUrl":"https://doi.org/10.34198/ejcs.10223.167183","url":null,"abstract":"Phellandrenes are naturally occurring cyclic dienes belonging to cyclic monoterpene class and have many medicinal applications. In the present study, some resonance stabilized radicals from α- and β-phellandrene and also some closed shell structures from those radicals have been investigated within the constraints of density functional theory and basis set employed. For structure optimizations of the closed-shell and open-shell structures, B3LYP/6-311++G(d,p) and UB3LYP/6-311++G(d,p) level of theories have been adopted, respectively. All the systems considered have been found to be thermo chemically favorable and electronically stable. Various structural, quantum chemical and spectral properties of them have been obtained and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78031984","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-06-03DOI: 10.34198/ejcs.10123.153166
M. Thiam, T. Seck, Gorgui Awa Seck, I. Thiam, O. Diouf, P. Retailleau, M. Gaye
The present investigation describes the synthesis and structural study of a metal-zinc ligand [NiL].H2O, which was used to generate a trinuclear complex formulated as {Ni(m-L)Na(m-L)Ni}.(SCN)0.6.(Cl)0.4. The title compound crystallizes in the tetragonal space group I41/acd with the following unit cell parameters: a = 185403(5) Å, c = 51.925(2) Å, V = 17849.0(3) Å3, Z = 16, R1 = 0.074 and wR2 = 0.209. Each organic molecule acts as a hexadentate ligand and bridges Ni(II) and Na(I). For both Ni(II) cations the coordination environment around the metal center can be described as distorted square planar. The Na(I) cation is eight coordinated and the polyhedron around the sodium ions is best described as a distorted square anti-prism. The means planes of the two phenyl rings with a methoxy substituent form a dihedral angle of 3.870(4)°, while the dihedral angle values of these mean planes with the means plane of the central phenyl ring are, respectively, 11.233(4)° and 14.138(3)°. The Zn–Na distance is 3.4285(7) Å. Weak hydrogen bonds involving C—H as donor and Cl, S or O as acceptor are observed.
本文报道了一种金属锌配体[NiL]的合成和结构研究。H2O生成的三核配合物为{Ni(m-L)Na(m-L)Ni}， (SCN)0.6， (Cl)0.4。该化合物在四边形空间群I41/acd中结晶，晶胞参数为:a = 185403(5) Å， c = 51.925(2) Å， V = 17849.0(3) Å3, Z = 16, R1 = 0.074, wR2 = 0.209。每个有机分子作为一个六齿配体，并连接Ni(II)和Na(I)。对于这两种Ni(II)阳离子，金属中心周围的配位环境可以描述为扭曲的方形平面。Na(I)阳离子是八配位的，钠离子周围的多面体最好描述为一个扭曲的方形反棱镜。含甲氧基取代基的两个苯基环的平均面形成的二面角为3.870(4)°，与中心苯基环的平均面形成的二面角分别为11.233(4)°和14.138(3)°。Zn-Na的距离为3.4285(7)Å。弱氢键以碳氢键为供体，以Cl、S或O为受体。
{"title":"Syntheses, Characterization and X-ray Crystal Structure of Trinuclear NiII—NaI—NiII Assembled with Salen-type Schiff Base","authors":"M. Thiam, T. Seck, Gorgui Awa Seck, I. Thiam, O. Diouf, P. Retailleau, M. Gaye","doi":"10.34198/ejcs.10123.153166","DOIUrl":"https://doi.org/10.34198/ejcs.10123.153166","url":null,"abstract":"The present investigation describes the synthesis and structural study of a metal-zinc ligand [NiL].H2O, which was used to generate a trinuclear complex formulated as {Ni(m-L)Na(m-L)Ni}.(SCN)0.6.(Cl)0.4. The title compound crystallizes in the tetragonal space group I41/acd with the following unit cell parameters: a = 185403(5) Å, c = 51.925(2) Å, V = 17849.0(3) Å3, Z = 16, R1 = 0.074 and wR2 = 0.209. Each organic molecule acts as a hexadentate ligand and bridges Ni(II) and Na(I). For both Ni(II) cations the coordination environment around the metal center can be described as distorted square planar. The Na(I) cation is eight coordinated and the polyhedron around the sodium ions is best described as a distorted square anti-prism. The means planes of the two phenyl rings with a methoxy substituent form a dihedral angle of 3.870(4)°, while the dihedral angle values of these mean planes with the means plane of the central phenyl ring are, respectively, 11.233(4)° and 14.138(3)°. The Zn–Na distance is 3.4285(7) Å. Weak hydrogen bonds involving C—H as donor and Cl, S or O as acceptor are observed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84791844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-06-02DOI: 10.34198/ejcs.10123.147152
Issa Samb, M. Gaye
This work describes a methodology for the valorization of non-food biomass for the production of biosourced molecules via the production of biohydrogen and metabolites of fermentations such as volatile fatty acids. The commercial anion exchange resin Amberlite IRA-400(Cl) was chosen for the extraction of carboxylic acids. Different operating conditions were set up namely the amount of resin to be used, activation methods, pH and their effects on the extraction capacity of the solvent.
{"title":"Extraction of Carboxylic Acids from Anaerobic Fermentation Processes by the Anion Exchange Resin Amberlite IRA-400(Cl)","authors":"Issa Samb, M. Gaye","doi":"10.34198/ejcs.10123.147152","DOIUrl":"https://doi.org/10.34198/ejcs.10123.147152","url":null,"abstract":"This work describes a methodology for the valorization of non-food biomass for the production of biosourced molecules via the production of biohydrogen and metabolites of fermentations such as volatile fatty acids. The commercial anion exchange resin Amberlite IRA-400(Cl) was chosen for the extraction of carboxylic acids. Different operating conditions were set up namely the amount of resin to be used, activation methods, pH and their effects on the extraction capacity of the solvent.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82812998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-06-02DOI: 10.34198/ejcs.10123.131146
Papa Samba Camara, A. Gueye, B. Traoré, Sofia Zazouli, N. Gruber, I. Thiam, F. Tamboura, M. Dieng, M. Gaye
The present investigation describes the synthesis and structural study of the ligand N'-(phenyl(pyridin-2-yl)methylene)nicotinohydrazide (HL), which was used to generate two type complexes formulated as [Ln(HL)2(NO3)2(H2O)].(NO3) (Ln = La (1) and Pr (2)) and [Ln(HL)2(NO3)(H2O)2].(NO3)2 (Ln = Nd (3), Sm (4), Gd (5) and Tb (6)). The ligand and the complexes are characterized by NMR, UV-Visible and FTIR spectroscopies, conductivity measurements and room temperature magnetic moment measurements. The [La(HL)2(NO3)2(H2O)].(NO3) compound crystallizes in the orthorhombic space group Pbcn with the following unit cell parameters: a = 16.8634(8) Å, b = 8.0615(4) Å, c = 30.2833(15) Å, V = 4116.8(3) Å3, Z = 8, R1 = 0.049 and wR2 = 0.120. The structure reveals that two neutral ligand molecules in η3-mode, two bidentate nitrate groups in η2-mode and one water molecule coordinate the central La3+. Each organic molecules acts through one carbonyl oxygen atom, one azomethine nitrogen atom and one nitrogen atom from a pyridine ring. The lanthanide ion has a coordination number of 11 and the coordination environment can be described as distorted pentacapped trigonal prism. Numerous hydrogen bonds link the molecules into three-dimensional network.
本研究描述了配体N′-(苯基(吡啶-2-基)亚甲基)烟酰肼(HL)的合成和结构研究，用它合成了两种类型的配合物，分别为[Ln(HL)2(NO3)2(H2O)] (NO3)(Ln = La(1)和Pr(2))和[Ln(HL)2(NO3)(H2O)2] (NO3)2(Ln = Nd (3)， Sm (4)， Gd(5)和Tb(6))。通过核磁共振、紫外可见和红外光谱、电导率测量和室温磁矩测量对配体和配合物进行了表征。[La(HL)2(NO3)2(H2O)].(NO3)化合物在正交空间群Pbcn中结晶，晶胞参数为:a = 16.8634(8) Å， b = 8.0615(4) Å， c = 30.2833(15) Å， V = 4116.8(3) Å3, Z = 8, R1 = 0.049, wR2 = 0.120。结构表明，两个中性配体分子在η - 3模式下，两个双齿硝酸盐基在η - 2模式下和一个水分子在中心La3+上配位。每个有机分子通过一个羰基氧原子，一个亚甲基氮原子和一个来自吡啶环的氮原子起作用。镧系离子的配位数为11，配位环境可描述为畸变五头三角棱镜。无数的氢键将分子连接成三维网络。
{"title":"Preparation, Characterization of Some Lanthanide(III) Complexes of N'-(phenyl(pyridin-2-yl)methylene)nicotinohydrazide","authors":"Papa Samba Camara, A. Gueye, B. Traoré, Sofia Zazouli, N. Gruber, I. Thiam, F. Tamboura, M. Dieng, M. Gaye","doi":"10.34198/ejcs.10123.131146","DOIUrl":"https://doi.org/10.34198/ejcs.10123.131146","url":null,"abstract":"The present investigation describes the synthesis and structural study of the ligand N'-(phenyl(pyridin-2-yl)methylene)nicotinohydrazide (HL), which was used to generate two type complexes formulated as [Ln(HL)2(NO3)2(H2O)].(NO3) (Ln = La (1) and Pr (2)) and [Ln(HL)2(NO3)(H2O)2].(NO3)2 (Ln = Nd (3), Sm (4), Gd (5) and Tb (6)). The ligand and the complexes are characterized by NMR, UV-Visible and FTIR spectroscopies, conductivity measurements and room temperature magnetic moment measurements. The [La(HL)2(NO3)2(H2O)].(NO3) compound crystallizes in the orthorhombic space group Pbcn with the following unit cell parameters: a = 16.8634(8) Å, b = 8.0615(4) Å, c = 30.2833(15) Å, V = 4116.8(3) Å3, Z = 8, R1 = 0.049 and wR2 = 0.120. The structure reveals that two neutral ligand molecules in η3-mode, two bidentate nitrate groups in η2-mode and one water molecule coordinate the central La3+. Each organic molecules acts through one carbonyl oxygen atom, one azomethine nitrogen atom and one nitrogen atom from a pyridine ring. The lanthanide ion has a coordination number of 11 and the coordination environment can be described as distorted pentacapped trigonal prism. Numerous hydrogen bonds link the molecules into three-dimensional network.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77886047","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-05-15DOI: 10.34198/ejcs.10123.125130
F. Sánchez-Viesca, Reina Gómez
Uric acid is an Analyte. Excess uric acid ─ hyperuricemia ─ leads to gout and renal stones. Frabot noted that uric acid added to an alkaline tungstate solution developed an intense blue colour. A colorimetric method widely utilized to quantify uric acid depends on the reduction of the chromogen sodium tungstate by uric acid to produce a measurable colour change. The reaction route from the initial products to the coloured compounds and the oxido-degradation of the organic substance has not been advanced. In this communication the electron flow is given in each step of the series of reactions that take place. These are isomerization to imidol, Michael addition to enone, oxirane formation in a redox step, hydrolysis of imido group, oxirane ring opening, ring contraction to five- member ring, ring opening via alkoxide, and finally assisted decarboxylation to the end product, 5-ureido hydantoin (allantoin).
{"title":"The Mechanism of Frabot Test for Uric Acid","authors":"F. Sánchez-Viesca, Reina Gómez","doi":"10.34198/ejcs.10123.125130","DOIUrl":"https://doi.org/10.34198/ejcs.10123.125130","url":null,"abstract":"Uric acid is an Analyte. Excess uric acid ─ hyperuricemia ─ leads to gout and renal stones. Frabot noted that uric acid added to an alkaline tungstate solution developed an intense blue colour. A colorimetric method widely utilized to quantify uric acid depends on the reduction of the chromogen sodium tungstate by uric acid to produce a measurable colour change. The reaction route from the initial products to the coloured compounds and the oxido-degradation of the organic substance has not been advanced. In this communication the electron flow is given in each step of the series of reactions that take place. These are isomerization to imidol, Michael addition to enone, oxirane formation in a redox step, hydrolysis of imido group, oxirane ring opening, ring contraction to five- member ring, ring opening via alkoxide, and finally assisted decarboxylation to the end product, 5-ureido hydantoin (allantoin).","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88621049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-05-09DOI: 10.34198/ejcs.10123.111123
L. Türker
Moroxydine is an orally active non-nucleoside type antiviral agent of biguanide structure. Biguanides constitute an important class of therapeutic agents suitable for the treatment of a wide spectrum of diseases. In the present density functional study (B3LYP/6-311++(d,p)) tautomers of moroxydine have been investigated within the constraints of the theory and the basis set employed. Moroxydine may exhibit 1,3- and 1,5-type proton tautomerism. Presently, all those possible tautomeric forms are considered. All the tautomers are electronically stable and have thermo chemically favorable formation values at the standard conditions. Some quantum chemical and spectral properties of those tautomeric systems have been obtained and discussed. The effect of tautomeric variations on the chemical function descriptors have been determined. Also, the variation of polar surface areas of the tautomers have been considered in relation to their ability to penetrate the blood-brain barrier.
{"title":"Moroxydine Tautomers - A DFT Treatment","authors":"L. Türker","doi":"10.34198/ejcs.10123.111123","DOIUrl":"https://doi.org/10.34198/ejcs.10123.111123","url":null,"abstract":"Moroxydine is an orally active non-nucleoside type antiviral agent of biguanide structure. Biguanides constitute an important class of therapeutic agents suitable for the treatment of a wide spectrum of diseases. In the present density functional study (B3LYP/6-311++(d,p)) tautomers of moroxydine have been investigated within the constraints of the theory and the basis set employed. Moroxydine may exhibit 1,3- and 1,5-type proton tautomerism. Presently, all those possible tautomeric forms are considered. All the tautomers are electronically stable and have thermo chemically favorable formation values at the standard conditions. Some quantum chemical and spectral properties of those tautomeric systems have been obtained and discussed. The effect of tautomeric variations on the chemical function descriptors have been determined. Also, the variation of polar surface areas of the tautomers have been considered in relation to their ability to penetrate the blood-brain barrier.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80987715","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-04-18DOI: 10.34198/ejcs.10123.93109
L. Türker
Nevirapine is a dipyridodiazepinone and representative of a new class of anti-HIV agents, the non-nucleoside reverse transcriptase inhibitors. The effect of some centric perturbations on some properties of nevirapine have been investigated within the limitations of density at the level of B3LYP/6-31++G(d,p). The calculations have revealed that the isomers constructed are all thermally favorable and electronically stable. Various calculated properties of the isomers including geometrical, electronic, thermo chemical, quantum chemical and some spectral properties have been harvested and discussed. Additionally, nucleus-independent chemical shift, NICS(0), calculations have been performed and the effect of perturbations on the local aromaticity of six-membered rings have been investigated. The effect of monocentric carbon to nitrogen perturbations on the chemical function descriptors have been determined. Also, the variation of polar surface areas (PSA) of the isomers have been considered in relation to their ability to penetrate the blood-brain barrier.
{"title":"Some Isomers of Nevirapine - A DFT Study","authors":"L. Türker","doi":"10.34198/ejcs.10123.93109","DOIUrl":"https://doi.org/10.34198/ejcs.10123.93109","url":null,"abstract":"Nevirapine is a dipyridodiazepinone and representative of a new class of anti-HIV agents, the non-nucleoside reverse transcriptase inhibitors. The effect of some centric perturbations on some properties of nevirapine have been investigated within the limitations of density at the level of B3LYP/6-31++G(d,p). The calculations have revealed that the isomers constructed are all thermally favorable and electronically stable. Various calculated properties of the isomers including geometrical, electronic, thermo chemical, quantum chemical and some spectral properties have been harvested and discussed. Additionally, nucleus-independent chemical shift, NICS(0), calculations have been performed and the effect of perturbations on the local aromaticity of six-membered rings have been investigated. The effect of monocentric carbon to nitrogen perturbations on the chemical function descriptors have been determined. Also, the variation of polar surface areas (PSA) of the isomers have been considered in relation to their ability to penetrate the blood-brain barrier.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78624390","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-21DOI: 10.34198/ejcs.10123.7791
L. Türker
Cantharidine (cantharidin) has been used as a medicine for centuries for many purposes. It is also known for its anticancer properties. In the present study, some cantharidine isomers and some radicals from them are considered within the realm of density functional theory. The isomers have been subjected to B3LYP/6-311++G(d,p) level of theory and the radicals from them are treated at the level of UB3LYP/6-31+G(d) level. The isomers considered are stereoisomers having the methyl groups at different stereo orientation. The calculations have revealed that the isomers are all thermally favorable and electronically stable. In each case, the mono radical formed from the isomer considered by the homolytic cleavage of C-H bond at the α-position of the etheric oxygen atom. These radicals are also thermally favorable and electronically stable. Various calculated properties of the isomers and the radicals have been harvested and discussed.
{"title":"DFT Treatment of Some Cantharidine Isomers and Some Radicals from Them","authors":"L. Türker","doi":"10.34198/ejcs.10123.7791","DOIUrl":"https://doi.org/10.34198/ejcs.10123.7791","url":null,"abstract":"Cantharidine (cantharidin) has been used as a medicine for centuries for many purposes. It is also known for its anticancer properties. In the present study, some cantharidine isomers and some radicals from them are considered within the realm of density functional theory. The isomers have been subjected to B3LYP/6-311++G(d,p) level of theory and the radicals from them are treated at the level of UB3LYP/6-31+G(d) level. The isomers considered are stereoisomers having the methyl groups at different stereo orientation. The calculations have revealed that the isomers are all thermally favorable and electronically stable. In each case, the mono radical formed from the isomer considered by the homolytic cleavage of C-H bond at the α-position of the etheric oxygen atom. These radicals are also thermally favorable and electronically stable. Various calculated properties of the isomers and the radicals have been harvested and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88534816","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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