Suppr超能文献

单硝基取代苯甲酰胺、苯甲醛和甲苯的振动分析。第二部分。价键力常数的转移性。

Vibrational analysis of mononitro substituted benzamides, benzaldehydes and toluenes. Part II. Transferability of valence force constants.

作者信息

Qayyum Md, Venkatram Reddy B, Ramana Rao G

机构信息

Department of Physics, Kakatiya University, Vidyaranyapuri, Warangal 506 009, India.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jan;60(1-2):291-5. doi: 10.1016/s1386-1425(03)00228-2.

Abstract

A zero-order normal coordinate analysis of both the in-plane and out-of-plane vibrations was made for p-, m- and o-methylbenzaldehydes; 3,5-dichloro-p-anisamide; 3,5-dibromo-p-anisamide; 4-chloro-3-nitrotoluene; 2-bromo-4-nitrotoluene and 2-bromo-5-nitrotoluene by transferring the force constants obtained before hand. The observed and calculated frequencies agreed reasonably well demonstrating the transferability of the force field. On the basis of calculated potential energy distributions and eigen vectors, several assignments suggested by earlier workers have been revised.

摘要

通过预先获得的力常数,对间甲基苯甲醛、对甲基苯甲醛、邻甲基苯甲醛、3,5 - 二氯对甲氧基苯甲酰胺、3,5 - 二溴对甲氧基苯甲酰胺、4 - 氯 - 3 - 硝基甲苯、2 - 溴 - 4 - 硝基甲苯和2 - 溴 - 5 - 硝基甲苯的面内和面外振动进行了零阶正则坐标分析。观测频率和计算频率吻合得较好,表明力场具有可转移性。基于计算得到的势能分布和本征向量,对早期研究者提出的一些归属进行了修正。

相似文献

1
Vibrational analysis of mononitro substituted benzamides, benzaldehydes and toluenes. Part II. Transferability of valence force constants.
Spectrochim Acta A Mol Biomol Spectrosc. 2004 Jan;60(1-2):291-5. doi: 10.1016/s1386-1425(03)00228-2.
3
Vibrational analysis of substituted phenols: part II. Transferability of valence force constants.
Spectrochim Acta A Mol Biomol Spectrosc. 2002 Dec;58(14):3205-21. doi: 10.1016/s1386-1425(02)00102-6.
4
Vibrational analysis and valence force field for nitrotoluenes, dimethylanilines and some substituted methylbenzenes.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:632-43. doi: 10.1016/j.saa.2012.06.035. Epub 2012 Jul 17.
5
Vibrational spectra and normal coordinate analysis of carbamoylazide.
Spectrochim Acta A Mol Biomol Spectrosc. 2003 Jun;59(8):1697-704. doi: 10.1016/s1386-1425(02)00400-6.
7
DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline.
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Feb;61(4):673-83. doi: 10.1016/j.saa.2004.05.030.
8
Vibrational spectra of Hg3TeO6 and Hg2TeO5.
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Feb;61(4):707-10. doi: 10.1016/j.saa.2004.05.034.
9
Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene.
Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:1-10. doi: 10.1016/j.saa.2012.01.038. Epub 2012 Jan 24.
10
FTIR and FTR spectral studies of 2-amino-6-bromo-3-formylchromone.
Spectrochim Acta A Mol Biomol Spectrosc. 2004 Apr;60(5):995-1000. doi: 10.1016/S1386-1425(03)00330-5.

引用本文的文献

1
Hydrogel Composition Effects on Performance as Single-Walled Carbon Nanotube Purification Media.
J Phys Chem C Nanomater Interfaces. 2024 Sep 13;128(38):15923-15936. doi: 10.1021/acs.jpcc.4c03765. eCollection 2024 Sep 26.

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验