A DFT analysis of the vibrational spectra of nitrobenzene

被引：115

作者：

Clarkson, J ^{[1
]}

Smith, WE ^{[1
]}

机构：

[1] Univ Strathclyde, Dept Pure & Appl Chem, Glasgow G1 1XL, Lanark, Scotland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 655卷 / 03期

关键词：

density functional theory; isotopomers; vibrational analysis;

D O I：

10.1016/S0022-2860(03)00316-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Raman and FTIR, spectra of nitrobenzene, nb, and its isotopomers, nb-N-15, nb-C-13(6) and nb-d(5), were obtained and the fundamental vibrational modes assigned with the aid of a B3LYP/6-311 + G** calculation, without the need for scaling of the force constants. The changes in vibrational coupling between the nitro and benzene groups upon certain isotopic substitutions are well modelled by the calculation, which is able to reproduce the isotopic shifts in frequencies for the nitro vibrations, as well as changes in IR intensities. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：413 / 422

页数：10

共 50 条

[41] Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin
Abdali, S
Niehaus, TA
Jalkanen, KJ
Cao, X
Nafie, LA
Frauenheim, T
Suhai, S
Bohr, H
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2003, 5 (06) : 1295 - 1300
[42] CALCULATION OF THE VIBRATIONAL SPECTRA OF α-RDX USING THE GRIMME DFT POTENTIAL
Perger, Warren F.
Slough, William
Valenzano, Loredana
Flurchick, K. M.
SHOCK COMPRESSION OF CONDENSED MATTER - 2011, PTS 1 AND 2, 2012, 1426
[43] A DFT Study of Vibrational Spectra and Mutagenicity Predictions of Mononitrated Fluoranthenes
Onchoke, Kefa K.
Ojeda, Jorge J.
POLYCYCLIC AROMATIC COMPOUNDS, 2013, 33 (05) : 473 - 500
[44] Vibrational spectra and DFT studies of conjugation in poly (phosphorhydrazone) dendrimers
Furer, V. L.
Vandyukov, A. E.
Majoral, J. P.
Caminade, A. M.
Kovalenko, V. I.
VIBRATIONAL SPECTROSCOPY, 2017, 88 : 14 - 26
[45] DFT studies and vibrational spectra of isoquinoline and 8-hydroxyquinoline
Krishnakumar, V
Ramasamy, R
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2005, 61 (04) : 673 - 683
[46] Vibrational spectra and analysis of tryptophan
Mohan, S
Puviarasan, N
Bakkialakshmi, S
ASIAN JOURNAL OF CHEMISTRY, 1999, 11 (04) : 1137 - 1143
[47] VIBRATIONAL OVERTONE MANIFOLD OF THE CH STRETCHING MODES IN PYRIDINE AND NITROBENZENE - AN ANALYSIS OF THE THEORETICAL AND OBSERVED SPECTRA IN TERMS OF STRUCTURAL FACTORS
MANDAL, DK
RAY, AK
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1991, 30 (02): : 109 - 112
[48] ANALYSIS OF THE VIBRATIONAL SPECTRA OF POLYNITROALKANES
POPOV, EM
SHLYAPOCHNIKOV, VA
OPTIKA I SPEKTROSKOPIYA, 1963, 15 (03): : 325 - 331
[49] Vibrational Spectra, Assignments and Ab initio/DFT Analysis for 2-Methyl-3-nitrophenyl isocyanate
Prasannakumar, Sushanti
Yenagi, Jayashree
Tonannavar, J.
PERSPECTIVES IN VIBRATIONAL SPECTROSCOPY, 2008, 1075 : 111 - +
[50] FT-IR, FT-Raman spectra and DFT vibrational analysis of 2-aminobiphenyl
Subramanian, M. K.
Anbarasan, P. M.
Ilangovan, V.
Sundaraganesan, N.
MOLECULAR SIMULATION, 2008, 34 (03) : 277 - 287

← 1 2 3 4 5 →