晶体结构理论与应用(英文)最新文献

Vibrational, Electronic and Structural Study of Sprayed ZnO Thin Film Based on the IR-Raman Spectra and DFT Calculations 基于IR-Raman光谱和DFT计算的喷涂ZnO薄膜的振动、电子和结构研究

晶体结构理论与应用(英文) Pub Date : 2022-01-01 DOI: 10.4236/csta.2022.112002

B. Ouni, T. Larbi, M. Amlouk

引用次数: 1

Hydrogen Bonds of C=S, C=Se and C=Te with C-H in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD) 来自剑桥结构数据库(CSD)的有机小分子化合物中C=S、C=Se和C=Te与C- h的氢键

晶体结构理论与应用(英文) Pub Date : 2022-01-01 DOI: 10.4236/csta.2022.111001

Dikima D. Bibelayi, Albert S. Lundemba, P. V. Tsalu, Pitchouna I. Kilunga, J. Tshishimbi, Zéphirin G. Yav

{"title":"Hydrogen Bonds of C=S, C=Se and C=Te with C-H in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD)","authors":"Dikima D. Bibelayi, Albert S. Lundemba, P. V. Tsalu, Pitchouna I. Kilunga, J. Tshishimbi, Zéphirin G. Yav","doi":"10.4236/csta.2022.111001","DOIUrl":"https://doi.org/10.4236/csta.2022.111001","url":null,"abstract":"Considerable interest in hydrogen bonding involving chalcogen has been growing since the IUPAC committee has redefined hydrogen bonding. Not only the focus is on unconventional acceptors, but also on donors not discussed before. It has been mentioned in previous studies that the proton of the H-C group could be involved in hydrogen bonding, but with conventional acceptors. In this study, we explored the ability of hydrogen bond formation of Se, S and Te acceptors with the H-C donor using Cambridge Structural Database in conjunction with Ab Initio calculations. In the CSD, there are respectively 256, 6249 and 11 R 1 ,R 2 ,-C=Se, R 1 ,R 2 ,-C=S and R 1 ,R 2 ,-C=Te structures that form hydrogen bonds, in which the N,N groups are majority. Except for C=S acceptor which can form a hydrogen bond with its C, C group, both C=Se and C=Te acceptors could form a hydrogen bond only with N,C and N,N groups. CSD analysis shows very similar d (norm) around −0.04 Å, while DFT-calculated interaction for N,C and N,N groups are also similar. Both interaction distances derived from CSD analysis and DFT-calculated interaction energies demonstrate that the acceptors form stable complexes with H-CF 3 . Besides hydrogen bonds,","PeriodicalId":67661,"journal":{"name":"晶体结构理论与应用(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70482837","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}

引用次数: 2

Effect of Chamber Conditions and Substrate Type on PECVD of SiGeSn Films 腔室条件和衬底类型对SiGeSn薄膜PECVD的影响

晶体结构理论与应用(英文) Pub Date : 2021-08-30 DOI: 10.4236/csta.2021.103004

V. Hariharan, Jignesh Vanjaria, A. Arjunan, G. Tompa, Hongbin Yu

引用次数: 0

Design, Synthesis, Crystal Structure and Photophysical Properties of New Oxadiazole Extended Viologen Fluorophore 新型恶二唑延伸紫外光荧光团的设计、合成、晶体结构及光物理性质

晶体结构理论与应用(英文) Pub Date : 2021-03-04 DOI: 10.4236/CSTA.2021.102003

T. Moriguchi, M. Okuyama, Venkataprasad Jalli

{"title":"Design, Synthesis, Crystal Structure and Photophysical Properties of New Oxadiazole Extended Viologen Fluorophore","authors":"T. Moriguchi, M. Okuyama, Venkataprasad Jalli","doi":"10.4236/CSTA.2021.102003","DOIUrl":"https://doi.org/10.4236/CSTA.2021.102003","url":null,"abstract":"Viologens \u0000(N,N'-dimethyl-4,4-bipyridinium) are advanced functional materials, \u0000found important applications in electrochromic devices, molecular machines, \u0000organic batteries, and carbohydrate oxidation catalysts in alkaline fuel. In \u0000this article, we investigated the design, synthesis and photophysical properties \u0000of N,N'-dimethyl-2,5-Bis(pyridinium)oxadiazole 4 and its \u0000precursor 2,5- Bis(pyridine)oxadiazole 2. The crystal structure and photophysical properties of viologen 4 and precursor 2 have been \u0000determined. The viologen molecule 4 crystallized in monoclinic form, \u0000space group P21/n with four molecules in unit cell. \u0000Precursor molecule 2 also crystalized in monoclinic form, space group C2/c with four molecules in unit cell. From \u0000X-rd data, we found three cations in the molecular structure of viologen \u0000molecule 4, which is unusual in viologens. In the three-dimensional \u0000molecular packing diagram of molecule 4, the three cations and iodate \u0000anions are stabilized by C···C, C···I, N···I, N···H, H···I, N—H···I and \u0000C—H···I. The dihedral angle between planes having oxadiazole and two benzene \u0000rings are 5° and 8°, suggesting the molecule 4 is a slightly strained \u0000one. The molecular structure of precursor molecule 2 stabilized by C···C \u0000and N···H short contacts between the molecules. The molecule 4 displayed \u0000strong absorbance at 315 nm and emissions between 390 - 410 nm.","PeriodicalId":67661,"journal":{"name":"晶体结构理论与应用(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47473165","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}

引用次数: 2

Chalcogen Bonds in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD) 基于剑桥结构数据库(CSD)的有机小分子化合物中的硫键

晶体结构理论与应用(英文) Pub Date : 2021-01-01 DOI: 10.4236/csta.2021.104005

Albert S. Lundemba, Dikima D. Bibelayi, P. V. Tsalu, P. Wood, J. Cole, J. S. Kayembe, Zéphirin G. Yav

引用次数: 1

Synthesis, Structural, Spectroscopic, Thermal, Optical Studies and Hirshfeld Surface Analysis of a New Aluminum Complex: (C₈H₉N₂)₃[Al(C₂O₄)₃]3H₂O 新型铝配合物(C8H9N2)3[Al(C2O4)3]3H2O的合成、结构、光谱、热、光学研究及Hirshfeld表面分析

晶体结构理论与应用(英文) Pub Date : 2021-01-01 DOI: 10.4236/csta.2019.83003

Amal Arouri, R. Dridi, L. Jouffret, M. Zid

{"title":"Synthesis, Structural, Spectroscopic, Thermal, Optical Studies and Hirshfeld Surface Analysis of a New Aluminum Complex: (C8H9N2)3[Al(C2O4)3]3H2O","authors":"Amal Arouri, R. Dridi, L. Jouffret, M. Zid","doi":"10.4236/csta.2019.83003","DOIUrl":"https://doi.org/10.4236/csta.2019.83003","url":null,"abstract":"The compound, tris-(5-methylbenzimidazole) tris-(oxalato)-aluminate (III) trihydrate, (C8H9N2)3[Al(C2O4)3]∙3H2O, was synthesized by slow evaporation at room temperature and characterized by single crystal X-ray diffraction and X-ray powder diffraction, infrared (IR), ultraviolet (UV-visible) spectroscopies, and thermal analysis. The results show that this complex crystallizes in the monoclinic system, space group P21/c, with the mesh parameters a = 13.499(7) Å, b = 14.872(9) Å, c = 16.995(5) Å, ß = 91.44(3) ̊, V = 3411(3) Å and Z = 4. The formula unit is composed of tris-(oxalato)-aluminate [Al(C2O4)3] anions, tris-(5-methylbenzimidazole) cations and three uncoordinated water molecules. The geometry of the aluminum ion is octahedral, formed by six oxygen atoms belonging to three oxalate anions serving as chelating ligands. Cohesion of the structure is ensured by intermolecular hydrogen bonds of O-H...O, N-H...O type linking ionic entities and water molecules as well as by π-π and π-π* between cycles of 5-methylbenzimidazole cations. In order to clarify the intermolecular interactions formed by the organic cations and inorganic anions, an analysis of the calculated Hirshfeld surfaces was used. The UV-Vis spectrum reveals an optical band gap width of 2.88 eV, which shows that this compound has a semiconductor material behavior.","PeriodicalId":67661,"journal":{"name":"晶体结构理论与应用(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70483106","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}

引用次数: 0

Synthesis, Characterization and Thermal Analysis of an Organic-Inorganic Hybrid Salt Involving Trans-Diaquabis(oxalato-κ2O1,O2)chromate(III) Complex Anion with Piperidinium as Counter Cation 反式双（草酸-κ2O1，O2）铬酸盐（III）-哌啶配合阴离子有机-无机杂化盐的合成、表征和热分析

晶体结构理论与应用(英文) Pub Date : 2020-03-25 DOI: 10.4236/csta.2020.92004

Pierre R. Ndong, M. Signé, Patrice T. Kenfack, Y. Mbiangué, Gouet Bebga, E. Wenger

{"title":"Synthesis, Characterization and Thermal Analysis of an Organic-Inorganic Hybrid Salt Involving Trans-Diaquabis(oxalato-κ2O1,O2)chromate(III) Complex Anion with Piperidinium as Counter Cation","authors":"Pierre R. Ndong, M. Signé, Patrice T. Kenfack, Y. Mbiangué, Gouet Bebga, E. Wenger","doi":"10.4236/csta.2020.92004","DOIUrl":"https://doi.org/10.4236/csta.2020.92004","url":null,"abstract":"A new organic-inorganic hybrid salt piperidinium trans-diaquabis(oxalato)- chromate(III) \u0000tetrahydrate, (C5H10NH2)[Cr(C2O4)2(H2O)2]·4H2O \u0000(1), has been synthesized in water and characterized by FTIR and UV-Vis \u0000spectroscopies, elemental and thermal analyses and by single-crystal X-ray \u0000diffraction. 1 crystallizes in the \u0000orthorhombic non-centrosymmetric space group Cmc21 with the unit cell parameters a = \u00007.4329(3), b = 9.9356(5), c = 23.6756(11) A, α = β = γ = 90°, V = 1748.45(14) A3 and Z = 4. The structure of 1 consists of [Cr(C2O4)2(H2O)2]- mononuclear anions, piperidinium cations and uncoordinated water molecules. The \u0000CrIII ion in the complex [Cr(C2O4)2(H2O)2]- is coordinated in a slightly distorted octahedral environment by four O atoms \u0000from two chelating oxalate dianions in the equatorial plane, and two O atoms \u0000from trans-coordinated water \u0000molecules occupying the apical positions. In the crystal, N-H···O and O-H···O hydrogen bond \u0000interactions connect the components into a 3-D framework. The IR spectrum of 1 is consistent with the presence of the various molecular building \u0000constituents, namely oxalato and aqua ligands, piperidinium cations and solvent \u0000water molecules. The UV-Vis spectrum shows two absorption bands around 564 and \u0000416 nm which are compatible with an anionic chromium(III) complex in an \u0000octahedral environment. Thermal analysis shows a three-step decomposition of 1, \u0000leading to formation of a metal oxide residue.","PeriodicalId":67661,"journal":{"name":"晶体结构理论与应用(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46713123","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}

引用次数: 2

Docking of Glycokinase with Oxo, Sulfo, and Seleno Derivatives of the Carboxamide Activator S41 糖激酶与羧酰胺活化剂S41的氧、硫和硒衍生物的对接

晶体结构理论与应用(英文) Pub Date : 2020-03-25 DOI: 10.4236/csta.2020.92003

Glodi M. Ndefi, Albert S. Lundemba, Dikima D. Bibelayi, J. T. Kilembe, Eliakim M. Kambale, Celine W. Kadima, Zéphyrin G. Yav

{"title":"Docking of Glycokinase with Oxo, Sulfo, and Seleno Derivatives of the Carboxamide Activator S41","authors":"Glodi M. Ndefi, Albert S. Lundemba, Dikima D. Bibelayi, J. T. Kilembe, Eliakim M. Kambale, Celine W. Kadima, Zéphyrin G. Yav","doi":"10.4236/csta.2020.92003","DOIUrl":"https://doi.org/10.4236/csta.2020.92003","url":null,"abstract":"Inactivation of Glucokinase (GK) is associated with diabetes. Therefore, design of drugs targeting the GK activator site is currently integrated in the strategy of the diabetes treatment. The present work investigated the affinity of 30 ligands to GK based on molecular docking using the Gold 5.6 program. Glucokinase’s structure was derived from the Protein Data Bank (PDB Code 3S41), while the ligands were seleno, sulfo and oxo derivatives of the co-crystallized carboxamide activator (PDB code: S41). The results of the ligand-protein docking revealed that GK formed thermodynamically stable complexes with all ligands. The main forces stabilizing the complexes are lipophilic interactions, enhanced by hydrogen bonds. Ligand molecular areas responsible for lipophilic and hydrogen bonding contacts with amino acid residues in the allosteric site of GK were evidenced by molecular electrostatic potentials (MEPs). Interestingly, twelve of the S41 derivatives interacted with GK more strongly than the co-crystallized activator, while maintaining the lipophilic contacts with key amino acid residues like Arg63, which are catalytically crucial for therapeutic properties of GK activators (GKAs). It is noteworthy that divalent Se and S atoms were also involved in chalcogen bonds in the GKA site. Those bonds were nearly linear like hydrogen bonds. Such bond directionality should guide the design of pharmacophoric ligands containing chalcogen atoms.","PeriodicalId":67661,"journal":{"name":"晶体结构理论与应用(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2020-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43261328","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}

引用次数: 0

Investigation of Inhomogeneity in Single Crystal SiC Wafers Using C-Scan Acoustic Scanning Microscopy 用c扫描声扫描显微镜研究单晶SiC晶圆的不均匀性

晶体结构理论与应用(英文) Pub Date : 2020-02-27 DOI: 10.4236/csta.2020.91001

I. Abdel-Motaleb

引用次数: 4

Synthesis, Characterization and Crystal Structure of Cobalt(II) Complex of a Schiff Base Derived from Isoniazid and Pyridine-4-Carboxaldehyde 异烟肼-吡啶-4-甲醛希夫碱钴配合物的合成、表征及晶体结构

晶体结构理论与应用(英文) Pub Date : 2019-11-29 DOI: 10.4236/csta.2019.84004

E. Mainsah, Sally-Judith E. Ntum, M. Conde, G. T. Chi, J. Raftery, P. Ndifon

{"title":"Synthesis, Characterization and Crystal Structure of Cobalt(II) Complex of a Schiff Base Derived from Isoniazid and Pyridine-4-Carboxaldehyde","authors":"E. Mainsah, Sally-Judith E. Ntum, M. Conde, G. T. Chi, J. Raftery, P. Ndifon","doi":"10.4236/csta.2019.84004","DOIUrl":"https://doi.org/10.4236/csta.2019.84004","url":null,"abstract":"A new hydrogen bonded Cobalt(II) Schiff base complex, N’-(pyridine-4-carboxaldehyde) isonicotinoylhydrazone Cobalt(II), has been synthesized from isoniazid and pyridine-4-carboxaldehyde and characterized by IR spectroscopy, 1H-NMR, elemental analysis, TGA and single crystal X-ray structure determination. X-ray crystal structure analysis shows an octahedral complex with a metal centre coordinated to two ligand molecules through the pyridine nitrogen atoms and four water molecules and containing two nitrate groups as counter ions. The complex crystallizes in the monoclinic crystal system and P2(1)/n space group. The unit cell dimensions are: a = 7.2108(4) A, b = 16.6020(9) A, c = 13.0389(6) A,α = 90°, β = 103.972(4)°, γ = 90°. The molecule is symmetrical about the cobalt centre as observed from the 1H-NMR and 13C-NMR and confirmed by the single crystal X-ray structure of the complex. Thermogravimetric analysis shows two steps decomposition of the complex to leave a metal oxide residue. The title compound is expected to be biologically active as one of the precursors (isoniazid) is a therapeutic agent with well-established clinical applications.","PeriodicalId":67661,"journal":{"name":"晶体结构理论与应用(英文)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41945957","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}

引用次数: 2