DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-l,2,4-Triazole-3-Thione

Davut Avci; YusufAtalay; Hueseyin Coemert; M uharrem Dincer

首页> 外文期刊>Arabian Journal for Science and Engineering >DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-l,2,4-Triazole-3-Thione

【24h】

DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-l,2,4-Triazole-3-Thione

机译：DFT计算4-烯丙基-2-（吗啉-4-基甲基）-5-（吡啶-4-基）-2，4-二氢-3H-1,2,4的分子结构，振动和化学位移分配-三唑-3-硫醚

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO)' H and ~(13)C chemical shift values and several thermodynamic parameters of 4-allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-l,2,4-triazole-3-thione in the ground state were calculated using density functional methods (BLYP and B3LYP) with the 6-31G(d) basis set. The results of the optimized molecular structure are given and compared with experimentally obtained X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. Vibrational mode assignments of the title compound were carried out using a total energy distribution calculation. The calculated H and ~(13)C chemical shift values are compared with the experimental values. The molecular frontier orbital energies of the title compound were calculated using the BLYP and B3LYP/6-31G(d) levels. The obtained data for the title compound provided its molecular structure, while the IR and NMR analyses provide a basis for the future design of efficient materials containing a 1,2,4-triazole core.

机译：4-烯丙基-2-（吗啉-4-基甲基）-5-（吡啶-4）的分子几何形状，振动频率，包括原子轨道（GIAO）'H和〜（13）C化学位移值的标尺以及几个热力学参数使用6-31G（d）基组的密度泛函方法（BLYP和B3LYP）计算基态的-yl）-2,4-二氢-3H-1,2,4-三唑-3-硫酮。给出了优化的分子结构的结果，并将其与实验获得的X射线衍射进行了比较。计算出的振动频率用于确定与观察到的每个实验谱带相关的分子运动的类型。使用总能量分布计算进行标题化合物的振动模式分配。将计算出的H和〜（13）C化学位移值与实验值进行比较。使用BLYP和B3LYP / 6-31G（d）能级计算出标题化合物的分子前沿轨道能。获得的标题化合物数据提供了其分子结构，而IR和NMR分析则为将来设计包含1,2,4-三唑核的有效材料提供了基础。

著录项

来源
《Arabian Journal for Science and Engineering》 |2011年第4期|p.607-620|共14页
作者
Davut Avci; YusufAtalay; Hueseyin Coemert; M uharrem Dincer;
展开▼
作者单位

Department of Physics, Faculty of Arts and Sciences, Sakarya University, 54140 Adapazan, Turkey;

Department of Physics, Faculty of Arts and Sciences, Sakarya University, 54140 Adapazan, Turkey;

Faculty of Engineering and Architecture, Beykent University, 34396 Ayazaga, Istanbul, Turkey;

Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayis University, Samsun, Turkey;

展开▼
收录信息美国《科学引文索引》(SCI);
原文格式 PDF
正文语种 eng
中图分类
关键词
4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione; DFT; NMR-IR spectra; HOMO-LUMO energy;

机译：4-烯丙基-2-（吗啉-4-基甲基）-5-（吡啶-4-基）-2,4-二氢-3H-1,2,4-三唑-3-硫酮;DFT;NMR-IR光谱;均质能量;

相似文献

外文文献
中文文献
专利

1. Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations [J] . Dincer M, Avci D, Sekerci M, Journal of molecular modeling . 2008,第9期

机译：DFT和从头算HF计算5-（2-羟基苯基）-4-（对甲苯基）-2,4-二氢-1,2,4-三唑-3-硫酮的分子结构以及振动和化学位移
2. Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations [J] . Muharrem Dinçer, Davut Avcı, Mehmet Şekerci, Journal of Molecular Modeling . 2008,第9期

机译：DFT和从头算HF计算5-（2-羟基苯基）-4-（对甲苯基）-2,4-二氢-1,2,4-三唑-3-硫酮的分子结构以及振动和化学位移
3. Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations [J] . Karakurt T., Diner M., Etin A., Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2010,第1期

机译：DFT和从头算HF计算4-烯丙基5-（2-羟基苯基）-2,4-二氢-3H-1,2,4-三唑-3-硫酮的分子结构和振动带以及化学位移
4. Study of Structure, Properties, Aromatic Stabilization Energy(ASE) of ((R)-5-(azetidin-2-ylmethoxy)-2-chloropyridine) by Using calculation DFT Method with NICS Analysis [C] . R. Moradi, S. Jameh-Bozorghi, A. Mahdiani International Conference on Chemistry and Chemical Process . 2012

机译：用NIC分析计算DFT方法研究（（R）-5-（氮杂萘-2-基甲氧基）-2-氯吡啶）的结构，性质，芳族稳定能量（ASE）研究
5. Crystal structure vibrational and optic properties of 2-N-methylamino-3-methylpyridine N-oxide – Its X-ray and spectroscopic studies as well as DFT quantum chemical calculations [O] . I. Bryndal, J. Lorenc, L. Macalik, -1

机译：2-N-甲基氨基-3-甲基吡啶N-氧化物的晶体结构振动和光学性质– X射线和光谱研究以及DFT量子化学计算
6. Vibrational Assignments, First-Order Hyperpolarizability and Molecular Structure of 5-(2-Chlorphenyl)-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-one by Hartree-Fock and Density Functional Theory Calculations [O] . M. Prasath, S. Muthu 2013

机译：振动分配，通过Hartree-Fock和密度函数理论计算的5-（2-氯苯基）-7-硝基-2,3-二氢-1,4-苯并二氮杂卓-2-振动分配和分子结构

DFT Calculations on the Molecular Structure, Vibrational and Chemical Shift Assignments of 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2, 4-Dihydro-3H-l,2,4-Triazole-3-Thione

摘要

著录项

相似文献

相关主题

期刊订阅