Ab Initio Hartree-Fock and Density Functional Theory Study on Molecular Structures, Energies, and Vibrational Frequencies of 2-Amino-3-, 4-, and 5-Nitropyridine

Yusuf Sea; Fatih Ucun; Mustafa Boyukata

首页> 外文期刊>Zeitschrift fur Naturforschung, C. A Journal of Biosciences >Ab Initio Hartree-Fock and Density Functional Theory Study on Molecular Structures, Energies, and Vibrational Frequencies of 2-Amino-3-, 4-, and 5-Nitropyridine

【24h】

Ab Initio Hartree-Fock and Density Functional Theory Study on Molecular Structures, Energies, and Vibrational Frequencies of 2-Amino-3-, 4-, and 5-Nitropyridine

机译：从头开始进行Hartree-Fock和密度泛函理论研究2-氨基-3-，4-和5-硝基吡啶的分子结构，能量和振动频率

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 structures, vibrational frequencies, and corresponding vibrational assignments of 2-amino-3-, 4-, and 5-nitropyridine have been calculated by using ab initio Hartree-Fock (HF) and density functional theory (B3LYP) methods with 6-311++G(d,p) basis set level. The calculated vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were found to he in well agreement with the experimental data. The comparison of the observed and the calculated results showed that the scaled B3LYP method is superior to the scaled HF method for both the vibrational frequencies and the geometric parameters. For well fitting the calculated and the experimental frequencies we used scale factors obtained from the ratio of the frequency values of the strongest peaks in the calculated and the experimental spectra. These obtained scales seem to cause the better agreement of the gained vibrations to the experimental data.

机译：通过使用从头算的Hartree-Fock（HF）和密度泛函理论（B3LYP）的方法，通过6-计算出2-氨基-3-，4-和5-硝基吡啶的分子结构，振动频率以及相应的振动分配。 311 ++ G（d，p）基集级别。发现计算出的振动频率和优化的几何参数（粘结长度和粘结角）与实验数据非常吻合。观测结果与计算结果的比较表明，无论是振动频率还是几何参数，标度B3LYP方法均优于标度HF方法。为了很好地拟合计算频率和实验频率，我们使用了比例因子，该比例因子是从计算频谱和实验频谱中最强峰的频率值之比获得的。这些获得的比例似乎使获得的振动与实验数据更好地吻合。

著录项

来源
《Zeitschrift fur Naturforschung, C. A Journal of Biosciences》 |2010年第2期|共6页
作者
Yusuf Sea; Fatih Ucun; Mustafa Boyukata;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类生物科学;
关键词
Amino Nitropyridine; Vibrations; IR Spectra; Raman Spectra; HF; DFT;

机译：氨基硝基吡啶振动红外光谱拉曼光谱HF DFT;

相似文献

外文文献
中文文献
专利

1. Ab Initio Hartree-Fock and Density Functional Theory Study on Molecular Structures, Energies, and Vibrational Frequencies of 2-Amino-3-, 4-, and 5-Nitropyridine [J] . Yusuf Sea, Fatih Ucun, Mustafa Boyukata Zeitschrift fur Naturforschung, C. A Journal of Biosciences . 2010,第1a2期

机译：从头开始进行Hartree-Fock和密度泛函理论研究2-氨基-3-，4-和5-硝基吡啶的分子结构，能量和振动频率
2. Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations [J] . Aysen E.Ozel, Serda Kecel, Sevim Akyuz Vibrational Spectroscopy: An International Journal devoted to Applications of Infrared and Raman Spectroscopy . 2006,第2期

机译：通过密度泛函理论（DFT）和AB Initio Hartree-Fock（HF）计算的分子结构和振动分配2-，4-，6-甲基喹啉（AB Initio Hartree-Fock（HF）计算
3. Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations [J] . Ucun F, Saglam A, Guclu V Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2007,第2期

机译：黄嘌呤及其甲基衍生物（咖啡因和可可碱）的分子结构和振动频率从头算Hartree-Fock和密度泛函理论计算
4. Study of Mechanism Keto-Enol Tautomerism (isomeric reaction) Structure Cyclohexanone by Using Ab initio Molecular Orbital and Density Functional Theory (DFT) Method with NBO Analysis [C] . R. Moradi, S. Jameh-Bozorghi, R. Kadivar International Conference on Chemistry and Chemical Process . 2012

机译：用NBO分析使用AB Initio分子轨道和密度泛函理论（DFT）方法研究机理酮烯互变异体（异构反应）结构环己酮
5. Comparative density functional theory, density functional tight binding and force field studies of aminoacids, peptides and peptide-titania interfaces: Bringing ab initio accuracy to biomolecular simulations [D] . Wenxuan, Li. 2016

机译：比较密度函数理论，密度函数紧密结合和氨基酸，肽和肽 - 二氧化钛界面的力现场研究：为生物分子模拟带来AB Initio精度
6. Study of Electronic and Vibrational Structures ofReduced Neutral and Oxidized Ni3(dpa)4X2 Using Density Functional Theory and Raman Spectroscopy [O] . Wei-Hao Chen, Chen-Wei Huang, Bo-Han Wu, 2020

机译：电子振动结构的研究密度泛函理论和拉曼光谱法还原中性和氧化的Ni3（dpa）4X2
7. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics [O] . Alexander A. Auer, Van Anh Tran, Bikramjit Sharma, 2020

机译：对EPR高血清耦合常数振动效应的密度泛函理论和基于结构域的局部对自然轨道耦合的案例研究：振动扰动理论与AB ININIO分子动力学

Ab Initio Hartree-Fock and Density Functional Theory Study on Molecular Structures, Energies, and Vibrational Frequencies of 2-Amino-3-, 4-, and 5-Nitropyridine

摘要

著录项

相似文献

相关主题

期刊订阅