Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations

Mathammal R.; Sudha N.; Prasad L. Guru; Ganga N.; Krishnakumar V.

首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations

【24h】

Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations

机译：基于量子化学计算的光谱学（FTIR，FT-Raman，UV和NMR）研究以及NLO，HOMO-LUMO，NBO分析2-苄基吡啶

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

In this work, the vibrational characteristics of 2-Benzylpyridine have been investigated. The structure of the molecule has been optimized and the structural characteristics of the molecule have been determined by density functional theory B3LYP method with 6-31G(d,p) basis set. The infrared and Raman spectra have been simulated from calculated intensities. Both the experimental and theoretical vibrational data confirms the presence of functional groups in the title compound. The H-1 and C-13 NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital method. UV-Visible spectrum of the title compound was recorded in the region 190-1100 nm and the electronic properties HOMO and LUMO energies were calculated by CIS approach. Nonlinear optical and thermodynamic properties were interpreted. All the calculated results were compared with the available experimental data of the title molecule. (C) 2014 Elsevier B.V. All rights reserved.

机译：在这项工作中，研究了2-苄基吡啶的振动特性。通过密度泛函理论B3LYP方法以6-31G（d，p）为基集，优化了分子的结构，并确定了分子的结构特征。红外光谱和拉曼光谱已从计算强度进行了模拟。实验和理论振动数据均证实标题化合物中存在官能团。记录H-1和C-13 NMR光谱，并使用不依赖于量规的原子轨道方法计算分子的1H和13C核磁共振化学位移。记录标题化合物在190-1100nm范围内的UV-可见光谱，并通过CIS方法计算电子性质HOMO和LUMO能。解释了非线性光学和热力学性质。将所有计算结果与标题分子的可用实验数据进行比较。（C）2014 Elsevier B.V.保留所有权利。

著录项

来源
《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2015年第1期|共9页
作者
Mathammal R.; Sudha N.; Prasad L. Guru; Ganga N.; Krishnakumar V.;
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
关键词
FT IR; FT-Raman; NMR; OFT; NLO; NBO;

机译：红外光谱;拉曼光谱;NMR;OFT;NLO;NBO;

相似文献

外文文献
中文文献
专利

1. Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations [J] . Mathammal R., Sudha N., Prasad L. Guru, Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2015,第Pta1期

机译：基于量子化学计算的光谱（FTIR，FT-Raman，UV和NMR）研究和NLO，HOMO-LUMO，2-苄基吡啶的NBO分析
2. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline [J] . Govindarajan M., Karabacak M., Periandy S., Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2012,第Null期

机译：光谱（FT-IR，FT-Raman，UV和NMR）研究以及有机2,4,5-三氯苯胺的NLO，HOMO-LUMO，NBO分析
3. Spectroscopic (FT-IR, FT-Raman, UV-Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4-pyridazinecarboxylic acid by HF and DFT methods [J] . Esme A., Sagdinc S. G. Journal of Molecular Structure . 2017,第期

机译：通过HF和DFT方法对4-哒嗪羧酸的单体和二聚体结构的光谱（FT-IR，FT-Raman，UV-Vis）分析，构象，Homo-Lumo，NBO和NLO计算
4. Quantum chemical investigations on the molecular structure, FTIR, UV-Vis and HOMO-LUMO analysis of 15-16-epoxy-7b, 9a dihydroxylabdane 13(16), 14-dien-6-one [C] . Anshul Uppal, Kamni Pathania, Yugal Khajuria International Conference on Condensed Matter and Applied Physics . 2017

机译：量子化学研究对15-16-环氧-7b，9a二羟基-13（16），14-dien-6-one的分子结构，FTIR，UV-Vis和Homo-Lumo-Lumo-Lumo分析
5. The extent of disorder and properties of silicate glasses, melts and layer-silicates: Spectroscopic analysis and quantum chemical calculations. [D] . Lee, Sung Keun. 2002

机译：硅酸盐玻璃，熔体和层状硅酸盐的无序程度和性能：光谱分析和量子化学计算。
6. PES molecular structure spectroscopic (FT-IR FT-Raman) electronic (UV-Vis HOMO-LUMO) quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative [O] . S. Sevvanthi, S. Muthu, M. Raja, 2020

机译：PE分子结构光谱（FT-IRFT-Raman）电子（UV-VisHomo-Lumo）Quantum Chemical和Biological（对接）研究有效膜可渗透抑制剂：二苯并苯胺衍生物
7. Spectroscopic Investigation (FT-IR, FT-Raman, NMR and UV-Vis),Conformational Stability, NBO and Thermodynamic Analysis of 1-(2-Methoxyphenyl) Piperazine and 1-(2-Chlorophenyl) Piperazine by DFT Approach [O] . 2015

机译：通过DFT方法的光谱研究（FT-IR，FT-Raman，NMR和UV-VI），构象稳定性，NBO和1-（2-甲氧基苯基）哌嗪和1-（2-氯苯基）哌嗪的热力学分析

Spectroscopic (FTIR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of 2-Benzylpyridine based on quantum chemical calculations

摘要

著录项

相似文献

相关主题

期刊订阅