Pub Date : 2023-02-22DOI: 10.34198/ejcs.10123.5776
M. Ndiaye, Serigne Fallou Pouye, M. Diop, L. Diop,, Abdoulaye Samb, Allen G. Oliver
Two tetramethylguanidinium halostannate inorganic-organic hybrid compounds was isolated and structurally investigated by single crystal X-ray crystallography and Hirshfeld surface analysis. The compound [(C6H14N3)2SnCl6] (1), crystallizes in the orthorhombic space group Fddd with Z = 8 / Z’ = 0.25, a = 7.3474(3) Å, b = 22.3678(8) Å, c = 28.4908(10) Å and V = 4682.3(3) Å3. The compound [(C6H14N3)2SnBr6] (2), crystallizes in the orthorhombic space group Fddd with Z = 8 / Z’ = 0.25, a = 7.5767(5) Å, b = 23.0591(17) Å, c = 29.008(2) Å and V = 5068.0(6) Å3. The isolation of 1 undergoes a redox process from Sn(II) to Sn(IV) in solution and in a non-controlled atmosphere. Both compounds 1 and 2 describe TMG+ ions with a central carbon atom in a trigonal–planar fashion. With respect to this CN3 plane, the pairs of dimethylammonium groups are twisted by 13.70 (8) and 32.21 (8)° for 1, 14.88 (13) and 31.95(13)° for 2. The SnX6 dianions evidence a slightly distorted octahedron (Oh) about Sn centre for hybrids 1 and 2. Within the structures of the hybrid materials 1 and 2, N-H···Cl inter-species hydrogen bonding patterns between the inorganic stannate and the organic entities give rise a one-dimensional chain, wherein inorganic and organic species alternate. The propagation of the chain generates rings. The weak C-H···X hydrogen bonds formed from the methyl groups to adjacent tetramethylguanidinium-stannate chains result in a supramolecular three-dimensional hydrogen-bonded network. The Hirshfeld surface analysis shows existence of both strong and weak hydrogen bonding interactions. Inspection of 1 and 2 by the Hirshfeld surface analysis, show isostructural behavior. Hybrids 1 and 2 are the first crystal reports of a tetramethylguanidinium tetra- or hexa-halostannate.
采用单晶x射线晶体学和Hirshfeld表面分析对两种四甲基胍盐酸盐无机-有机杂化化合物进行了分离和结构研究。化合物[(C6H14N3)2SnCl6](1)在正交空间群Fddd中结晶，Z = 8 / Z′= 0.25,a = 7.3474(3) Å， b = 22.3678(8) Å， c = 28.4908(10) Å， V = 4682.3(3) Å3。化合物[(C6H14N3)2SnBr6](2)在正交空间群Fddd中结晶，Z = 8 / Z′= 0.25,a = 7.5767(5) Å， b = 23.0591(17) Å， c = 29.008(2) Å， V = 5068.0(6) Å3。1的分离在溶液和非控制气氛中经历了从Sn(II)到Sn(IV)的氧化还原过程。化合物1和2都描述了以三角平面形式中心碳原子的TMG+离子。在CN3平面上，二甲基铵基团对的扭曲度分别为13.70(8)和32.21(8)°，2为14.88(13)和31.95(13)°。SnX6离子表明杂化1和杂化2的Sn中心有轻微扭曲的八面体Oh。在杂化材料1和2的结构中，无机锡酸盐和有机实体之间的N-H···Cl种间氢键模式产生了一个一维链，其中无机和有机物质交替存在。链的传播产生环。甲基与相邻的四甲基胍-锡酸盐链形成弱的C-H··X氢键，形成超分子三维氢键网络。Hirshfeld表面分析表明，存在强弱氢键相互作用。通过Hirshfeld表面分析检查1和2，显示出等结构行为。杂化体1和2是首次报道的四甲基胍四盐或六盐酸盐晶体。
{"title":"Tin(IV) Halides Zero-dimensional based Inorganic-Organic Hybrid Materials: Crystal Structures and Hirshfeld Surface Analysis","authors":"M. Ndiaye, Serigne Fallou Pouye, M. Diop, L. Diop,, Abdoulaye Samb, Allen G. Oliver","doi":"10.34198/ejcs.10123.5776","DOIUrl":"https://doi.org/10.34198/ejcs.10123.5776","url":null,"abstract":"Two tetramethylguanidinium halostannate inorganic-organic hybrid compounds was isolated and structurally investigated by single crystal X-ray crystallography and Hirshfeld surface analysis. The compound [(C6H14N3)2SnCl6] (1), crystallizes in the orthorhombic space group Fddd with Z = 8 / Z’ = 0.25, a = 7.3474(3) Å, b = 22.3678(8) Å, c = 28.4908(10) Å and V = 4682.3(3) Å3. The compound [(C6H14N3)2SnBr6] (2), crystallizes in the orthorhombic space group Fddd with Z = 8 / Z’ = 0.25, a = 7.5767(5) Å, b = 23.0591(17) Å, c = 29.008(2) Å and V = 5068.0(6) Å3. The isolation of 1 undergoes a redox process from Sn(II) to Sn(IV) in solution and in a non-controlled atmosphere. Both compounds 1 and 2 describe TMG+ ions with a central carbon atom in a trigonal–planar fashion. With respect to this CN3 plane, the pairs of dimethylammonium groups are twisted by 13.70 (8) and 32.21 (8)° for 1, 14.88 (13) and 31.95(13)° for 2. The SnX6 dianions evidence a slightly distorted octahedron (Oh) about Sn centre for hybrids 1 and 2. Within the structures of the hybrid materials 1 and 2, N-H···Cl inter-species hydrogen bonding patterns between the inorganic stannate and the organic entities give rise a one-dimensional chain, wherein inorganic and organic species alternate. The propagation of the chain generates rings. The weak C-H···X hydrogen bonds formed from the methyl groups to adjacent tetramethylguanidinium-stannate chains result in a supramolecular three-dimensional hydrogen-bonded network. The Hirshfeld surface analysis shows existence of both strong and weak hydrogen bonding interactions. Inspection of 1 and 2 by the Hirshfeld surface analysis, show isostructural behavior. Hybrids 1 and 2 are the first crystal reports of a tetramethylguanidinium tetra- or hexa-halostannate.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85060062","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 : 2023-02-20DOI: 10.34198/ejcs.10123.4956
Abou Moussa Sow, Mohamet Diop, M. Fofana, Bédié Mbow
One new γ-hydroxybutenolide (1) together with the known compounds (2-7) were isolated from the Senegalese marine sponge Luffariella geometrica. Their chemical structures were established on the basis of spectroscopic methods 1D and 2D NMR, in addition to mass spectrometry and comparison with literature data.
{"title":"Chemical Investigation of the Senegalese Marine Sponge Luffariella geometrica","authors":"Abou Moussa Sow, Mohamet Diop, M. Fofana, Bédié Mbow","doi":"10.34198/ejcs.10123.4956","DOIUrl":"https://doi.org/10.34198/ejcs.10123.4956","url":null,"abstract":"One new γ-hydroxybutenolide (1) together with the known compounds (2-7) were isolated from the Senegalese marine sponge Luffariella geometrica. Their chemical structures were established on the basis of spectroscopic methods 1D and 2D NMR, in addition to mass spectrometry and comparison with literature data.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76180094","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}
Hydrogen peroxide, H2O2, is a promising and nontoxic oxidant. In recent years considerable attention has been paid to the development of hypergolic system compositions, because the use of them not only markedly simplifies the engine design and rocket system operation but also provides the possibility of their repeated use. Moreover, their high performance, high environmental compatibility and low toxicity make them highly preferable. The present review considers recent works on hypergolic systems involving hydrogen peroxide as the oxidizer and various green propellants of organic and inorganic nature with or without certain additives.
{"title":"Hypergolic Systems based on Hydrogen Peroxide Oxidizer","authors":"L. Türker","doi":"10.34198/ejcs.10123.142","DOIUrl":"https://doi.org/10.34198/ejcs.10123.142","url":null,"abstract":"Hydrogen peroxide, H2O2, is a promising and nontoxic oxidant. In recent years considerable attention has been paid to the development of hypergolic system compositions, because the use of them not only markedly simplifies the engine design and rocket system operation but also provides the possibility of their repeated use. Moreover, their high performance, high environmental compatibility and low toxicity make them highly preferable. The present review considers recent works on hypergolic systems involving hydrogen peroxide as the oxidizer and various green propellants of organic and inorganic nature with or without certain additives.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84101645","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 : 2023-02-15DOI: 10.34198/ejcs.10123.4348
F. Sánchez-Viesca, Reina Gómez
Uric acid in urine can be detected by reaction with silver nitrate in alkaline medium. A redox reaction occurs and black elemental silver is observed in the filter paper used in this test. However, the mechanism of the series of steps occurring in the uric acid molecule, including a second redox reaction, has not been advanced. A reaction route is provided, each step is fully commented giving also the electron flow. The mechanism involves free radicals and ionic intermediates as well. There is ring contraction with concomitant oxo-aziridine formation, imide hydrolysis, imine hydration to carbinol-amine, isomerization to ketone with concurrently ring opening, and assisted decarboxylation.
{"title":"The Mechanism of Schiff Test for Uric Acid in Urine","authors":"F. Sánchez-Viesca, Reina Gómez","doi":"10.34198/ejcs.10123.4348","DOIUrl":"https://doi.org/10.34198/ejcs.10123.4348","url":null,"abstract":"Uric acid in urine can be detected by reaction with silver nitrate in alkaline medium. A redox reaction occurs and black elemental silver is observed in the filter paper used in this test. However, the mechanism of the series of steps occurring in the uric acid molecule, including a second redox reaction, has not been advanced. A reaction route is provided, each step is fully commented giving also the electron flow. The mechanism involves free radicals and ionic intermediates as well. There is ring contraction with concomitant oxo-aziridine formation, imide hydrolysis, imine hydration to carbinol-amine, isomerization to ketone with concurrently ring opening, and assisted decarboxylation.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80135391","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 : 2023-01-30DOI: 10.34198/ejcs.9223.267282
Alassane Saïdou Diallo, B. Traoré, M. Dieng, I. Thiam, S. Coles, J. Orton, M. Gaye
Single crystal of new nitrito bridged Mn(III) dinuclear compound {[Mn(L)(H2O)](μ-NO2)[Mn(L)(H2O)]}.(ClO4) has been synthesized in the absence of nitrite source. The compound was characterized by elemental analysis, IR spectroscopy and single crystal X‑ray diffraction. The compound crystallizes in the triclinic system in the space group P‑1 with a = 12.4175(3)Å, b = 13.6360(4) Å, c = 12.8207(5) Å, α = 74.876(3)°, β = 89.064(2)°, γ = 85.361(2)°, V = 2159.39(11) Å3, Z = 9, Dc = 1.489 Mg m-3. Each of the two ligand molecules encapsulates one Mn(III) ion in tetradentate fashion through two phenolate oxygen atoms and two azomethine nitrogen atoms. The two methoxy oxygen atoms of each ligand molecule remain uncoordinated. In the structure, each manganese(III) ion is situated in a N2O4 inner. The environment around each Mn(III) cation is best described as a distorted square pyramidal geometry, in which the equatorial plane is occupied by the atoms from the ligand molecule and the axial positions are occupied by one oxygen atom of a coordinated water molecule and one nitrito oxygen atom. The two Mn(III) ions are bridged though one μ1,3-nitrito group. Numerous intermolecular hydrogen bonds, established between water molecules as donors and phenoxo or methoxy oxygen atoms as acceptors, connect the dinuclear units into three-dimensional network.
在没有亚硝酸盐源的情况下，合成了新型亚硝酸盐桥接Mn(III)双核化合物{[Mn(L)(H2O)](μ-NO2)[Mn(L)(H2O)]}.(ClO4)的单晶。通过元素分析、红外光谱和单晶X射线衍射对化合物进行了表征。在P‑1空间群中，化合物在三斜晶系中结晶，a = 12.4175(3)Å， b = 13.6360(4) Å， c = 12.8207(5) Å， α = 74.876(3)°，β = 89.064(2)°，γ = 85.361(2)°，V = 2159.39(11) Å3, Z = 9, Dc = 1.489 Mg m-3。这两个配体分子中的每一个都通过两个酚酸氧原子和两个亚甲基氮原子以四齿方式包裹一个Mn(III)离子。每个配体分子的两个甲氧基氧原子保持不配位。在该结构中，每个锰(III)离子位于N2O4内部。每个Mn(III)阳离子周围的环境最好描述为扭曲的方形金字塔几何形状，其中赤道面由配体分子的原子占据，轴向位置由配位水分子的一个氧原子和一个亚硝基氧原子占据。两个Mn(III)离子通过1 μ1,3-亚硝基桥接。作为供体的水分子和作为受体的苯氧或甲氧基氧原子之间建立了大量的分子间氢键，将双核单元连接成三维网络。
{"title":"Synthesis and Characterization of the 2-(-(2-(-2-hydroxy-3-methoxybenzylideneamino)propylimino)methyl)-6-methoxyphenol dimanganese(III) Complex containing μ(O,O’)-nitrito-aqua Ligands","authors":"Alassane Saïdou Diallo, B. Traoré, M. Dieng, I. Thiam, S. Coles, J. Orton, M. Gaye","doi":"10.34198/ejcs.9223.267282","DOIUrl":"https://doi.org/10.34198/ejcs.9223.267282","url":null,"abstract":"Single crystal of new nitrito bridged Mn(III) dinuclear compound {[Mn(L)(H2O)](μ-NO2)[Mn(L)(H2O)]}.(ClO4) has been synthesized in the absence of nitrite source. The compound was characterized by elemental analysis, IR spectroscopy and single crystal X‑ray diffraction. The compound crystallizes in the triclinic system in the space group P‑1 with a = 12.4175(3)Å, b = 13.6360(4) Å, c = 12.8207(5) Å, α = 74.876(3)°, β = 89.064(2)°, γ = 85.361(2)°, V = 2159.39(11) Å3, Z = 9, Dc = 1.489 Mg m-3. Each of the two ligand molecules encapsulates one Mn(III) ion in tetradentate fashion through two phenolate oxygen atoms and two azomethine nitrogen atoms. The two methoxy oxygen atoms of each ligand molecule remain uncoordinated. In the structure, each manganese(III) ion is situated in a N2O4 inner. The environment around each Mn(III) cation is best described as a distorted square pyramidal geometry, in which the equatorial plane is occupied by the atoms from the ligand molecule and the axial positions are occupied by one oxygen atom of a coordinated water molecule and one nitrito oxygen atom. The two Mn(III) ions are bridged though one μ1,3-nitrito group. Numerous intermolecular hydrogen bonds, established between water molecules as donors and phenoxo or methoxy oxygen atoms as acceptors, connect the dinuclear units into three-dimensional network.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79560725","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 : 2023-01-05DOI: 10.34198/ejcs.9223.249265
L. Türker
Diazoxide have several potential effectors that may potentially contribute to cardio protection. It is used to manage symptoms of hypoglycemia that is caused by pancreas cancer, surgery, or other conditions. It also acts as a non-diuretic antihypertensive agent. Diazoxide possessing various tautomeric forms should display variable biological properties depending on its tautomer content. It may exhibit 1,3- and 1,5-type proton tautomerism. Presently, all those possible tautomeric forms are considered. All the calculations have been performed within the realm of density functional theory with the constraints of B3LYP/6-311++G(d,p) level. All the tautomers are electronically stable and thermo chemically favorable formation values at the standard conditions. Some quantum chemical and spectral properties of those tautomeric systems as well as nucleus-independent chemical shift (NICS) values have been obtained and discussed.
{"title":"Diazoxide and its Tautomers - A DFT Treatment","authors":"L. Türker","doi":"10.34198/ejcs.9223.249265","DOIUrl":"https://doi.org/10.34198/ejcs.9223.249265","url":null,"abstract":"Diazoxide have several potential effectors that may potentially contribute to cardio protection. It is used to manage symptoms of hypoglycemia that is caused by pancreas cancer, surgery, or other conditions. It also acts as a non-diuretic antihypertensive agent. Diazoxide possessing various tautomeric forms should display variable biological properties depending on its tautomer content. It may exhibit 1,3- and 1,5-type proton tautomerism. Presently, all those possible tautomeric forms are considered. All the calculations have been performed within the realm of density functional theory with the constraints of B3LYP/6-311++G(d,p) level. All the tautomers are electronically stable and thermo chemically favorable formation values at the standard conditions. Some quantum chemical and spectral properties of those tautomeric systems as well as nucleus-independent chemical shift (NICS) values have been obtained and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88510231","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 : 2023-01-04DOI: 10.34198/ejcs.9223.227247
Ayénan Marc-Olivier Togbé, K. M. Yao, Kakou Charles Kinimo, Kouamé Victor Kouamé, B. C. Atsé, A. Tidou
Total concentrations of trace metals Hg, Cd, and Pb, and metalloid As were measured monthly (December 2014 to November 2015) in two fish species, Chrysichthys nigrodigitatus and Sarotherodon melanotheron at five sites in the western part of the Ebrie Lagoon (Côte d’Ivoire). Results indicated that Chrysichthys nigrodigitatus muscle accumulated significant amount of total Hg, Cd, and As than Sarotherodon melanotheron, while no significant difference was found for Pb. Average total Hg and As concentrations showed opposite spatial trends, while Pb and Cd registered no spatial variation in Chrysichthys nigrodigitatus. On contrary, insignificant seasonal variation was observed for average total Hg, Cd, Pb, and As concentrations in Sarotherodon melanotheron. In overall, Cd and Pb concentrations in fish exceeded the safety limits set by the European Commission in 10 to 40% of the total individuals, but the maximum safe weekly consumption values of fish estimated were very high and unlikely to be reached by local communities.
2014年12月至2015年11月，在Ebrie泻湖西部(Côte d 'Ivoire)的5个地点，每月测量黑digitatus Chrysichthys和Sarotherodon melanotheron两种鱼类体内微量金属Hg、Cd、Pb和类金属As的总浓度。结果表明，与黑趾巨齿龙相比，黑趾巨齿鱼肌肉中总汞、总镉和总砷的蓄积量显著高于黑趾巨齿龙，而Pb的蓄积量差异不显著。平均总Hg和As浓度在空间上呈相反趋势，而Pb和Cd浓度在空间上无显著差异。与此相反，黑齿沙齿鲨体内Hg、Cd、Pb和As的平均总浓度的季节变化不显著。总体而言，鱼类中镉和铅的浓度超过欧盟委员会规定的安全限值的个体占总数的10%至40%，但估计鱼类的最大安全周消费量非常高，不太可能被当地社区达到。
{"title":"Arsenic and Trace Metal Concentrations in Tissues of Two Economically Important Fish Species (Chrysichthys nigrodigitatus and Sarotherodon melanotheron) from Western Ebrie Lagoon, Côte d’Ivoire","authors":"Ayénan Marc-Olivier Togbé, K. M. Yao, Kakou Charles Kinimo, Kouamé Victor Kouamé, B. C. Atsé, A. Tidou","doi":"10.34198/ejcs.9223.227247","DOIUrl":"https://doi.org/10.34198/ejcs.9223.227247","url":null,"abstract":"Total concentrations of trace metals Hg, Cd, and Pb, and metalloid As were measured monthly (December 2014 to November 2015) in two fish species, Chrysichthys nigrodigitatus and Sarotherodon melanotheron at five sites in the western part of the Ebrie Lagoon (Côte d’Ivoire). Results indicated that Chrysichthys nigrodigitatus muscle accumulated significant amount of total Hg, Cd, and As than Sarotherodon melanotheron, while no significant difference was found for Pb. Average total Hg and As concentrations showed opposite spatial trends, while Pb and Cd registered no spatial variation in Chrysichthys nigrodigitatus. On contrary, insignificant seasonal variation was observed for average total Hg, Cd, Pb, and As concentrations in Sarotherodon melanotheron. In overall, Cd and Pb concentrations in fish exceeded the safety limits set by the European Commission in 10 to 40% of the total individuals, but the maximum safe weekly consumption values of fish estimated were very high and unlikely to be reached by local communities.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80558191","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 : 2022-12-07DOI: 10.34198/ejcs.9223.209226
L. Türker
Amrinone, is a pyridine phosphodiesterase 3 inhibitor. It is prescribed to patients suffering from congestive heart failure. In the present study, amrinone and it tautomers have been studied computationally within the limitations of the density functional theory and the basis set employed (B3LYP/6-31++G(d,p)). The calculations have also been extended to interaction of those tautomers with calcium cation. All the tautomers and their composites with the calcium cation are electronically and structurally stable. Some quantum chemical and spectral properties of those systems have been obtained and discussed.
{"title":"Some Tautomers of Amrinone and their Interaction with Calcium Cation - DFT Treatment","authors":"L. Türker","doi":"10.34198/ejcs.9223.209226","DOIUrl":"https://doi.org/10.34198/ejcs.9223.209226","url":null,"abstract":"Amrinone, is a pyridine phosphodiesterase 3 inhibitor. It is prescribed to patients suffering from congestive heart failure. In the present study, amrinone and it tautomers have been studied computationally within the limitations of the density functional theory and the basis set employed (B3LYP/6-31++G(d,p)). The calculations have also been extended to interaction of those tautomers with calcium cation. All the tautomers and their composites with the calcium cation are electronically and structurally stable. Some quantum chemical and spectral properties of those systems have been obtained and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73072803","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 : 2022-12-04DOI: 10.34198/ejcs.9223.189208
Ndama Faye, Bédié Mbow, A. Gaye, Cheikh Ndoye, Mayoro Diop, Gregory Excoffier, M. Gaye
The title compound C13H12N4OS (I) is synthetized from isonicotinic hydrazide and isothiocynate. Compounds C13H11N4OCl (II) and C13H10N4S (III) where obtained upon reaction of (I) with Fe(II) or Mn(II) salts. Compound (II) is heterocyclic 1,3,4-oxadiazole while compound (III) is heterocyclic 1,2,4-triazole. The 1,3,4-oxadiazol derivative is almost planar with dihedral angle of 2.66 (8) and 5.14 (8)° between 1,3,4-oxadiazole ring and phenyl and pyridinium rings respectively; the dihedral angle between the phenyl and pyridinium rings is 3.92 (8)°. The 1,2,4-triazole derivative is non-planar. The phenyl and pyridyl rings form dihedral angles of 58.35 (5) and 58.33 (5)°, respectively, with the 1,2,4-triazole ring; the dihedral angle between the phenyl and pyridyl rings is 36.85 (4)°. In the compound (II) intramolecular hydrogen bonds of type N—H···Cl, C—H···N and C—H···Cl resulting in S(6) ring stabilize the structure. Intermolecular hydrogen bonds of type N—H···N, C—H···N, C—4···Cl link the molecule thus forming a three-dimensional network. In the structure of compound (III), intermolecular hydrogen bonds of type N—H···N, C—H···N, C—H···S1,link the monomer in a three-dimensional network.
{"title":"Syntheses and Antioxidant Activity of 1-Isonicotinoyl-4-phenylthiosemicarbazide and Crystal Structures of N-Phenyl-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine Hydrochloride and 4-Phenyl-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione derived from 1 Isonicotinoyl-4-phenylthiosemicarbazide","authors":"Ndama Faye, Bédié Mbow, A. Gaye, Cheikh Ndoye, Mayoro Diop, Gregory Excoffier, M. Gaye","doi":"10.34198/ejcs.9223.189208","DOIUrl":"https://doi.org/10.34198/ejcs.9223.189208","url":null,"abstract":"The title compound C13H12N4OS (I) is synthetized from isonicotinic hydrazide and isothiocynate. Compounds C13H11N4OCl (II) and C13H10N4S (III) where obtained upon reaction of (I) with Fe(II) or Mn(II) salts. Compound (II) is heterocyclic 1,3,4-oxadiazole while compound (III) is heterocyclic 1,2,4-triazole. The 1,3,4-oxadiazol derivative is almost planar with dihedral angle of 2.66 (8) and 5.14 (8)° between 1,3,4-oxadiazole ring and phenyl and pyridinium rings respectively; the dihedral angle between the phenyl and pyridinium rings is 3.92 (8)°. The 1,2,4-triazole derivative is non-planar. The phenyl and pyridyl rings form dihedral angles of 58.35 (5) and 58.33 (5)°, respectively, with the 1,2,4-triazole ring; the dihedral angle between the phenyl and pyridyl rings is 36.85 (4)°. In the compound (II) intramolecular hydrogen bonds of type N—H···Cl, C—H···N and C—H···Cl resulting in S(6) ring stabilize the structure. Intermolecular hydrogen bonds of type N—H···N, C—H···N, C—4···Cl link the molecule thus forming a three-dimensional network. In the structure of compound (III), intermolecular hydrogen bonds of type N—H···N, C—H···N, C—H···S1,link the monomer in a three-dimensional network.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84267398","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 : 2022-11-11DOI: 10.34198/ejcs.9223.163176
L. Türker
In the present study, interaction of DMAZ and TEMED has been investigated within the limitations of density functional theory at the level of B3LYP/6-31++G(d,p). DMAZ is an explosive material but it is also oxidant constituent of some hypergolic systems. TEMED or TEMEDA acts as the partner of DMAZ. The interaction has been investigated and the findings reveal that in the absence of any hypergolic reaction, the interaction is of mainly electrostatic in nature, no bond cleavages or new bond formations happen. The variations are only of conformational in character. The composite is electronically stable in the static conditions and thermally favorable. Some quantum chemical, electronic and spectral data have been collected and discussed.
{"title":"Interaction of DMAZ and TEMED - A DFT Treatise","authors":"L. Türker","doi":"10.34198/ejcs.9223.163176","DOIUrl":"https://doi.org/10.34198/ejcs.9223.163176","url":null,"abstract":"In the present study, interaction of DMAZ and TEMED has been investigated within the limitations of density functional theory at the level of B3LYP/6-31++G(d,p). DMAZ is an explosive material but it is also oxidant constituent of some hypergolic systems. TEMED or TEMEDA acts as the partner of DMAZ. The interaction has been investigated and the findings reveal that in the absence of any hypergolic reaction, the interaction is of mainly electrostatic in nature, no bond cleavages or new bond formations happen. The variations are only of conformational in character. The composite is electronically stable in the static conditions and thermally favorable. Some quantum chemical, electronic and spectral data have been collected and discussed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75343504","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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