A DFT analysis of the vibrational spectra of nitrobenzene

被引：116

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 29 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[2] A theoretical study of the structure and vibrations of 2,4,6-trinitrotolune [J].

Clarkson, J ;

Smith, WE ;

Batchelder, DN ;

Smith, DA ;

Coats, AM .

JOURNAL OF MOLECULAR STRUCTURE, 2003, 648 (03) :203-214

[3] DAS INFRAROTSPEKTRUM DES NITROBENZOLS-N-15 [J].

DAHNE, S ;

STANKO, H .

SPECTROCHIMICA ACTA, 1962, 18 (04) :561-564

[4] VIBRATIONAL ASSIGNMENTS IN NITRO-BENZENE BENZOIC ACID AND OTHER MONO-SUBSTITUTED BENZENES [J].

FARMER, VC .

SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY, 1967, A 23 (03) :728-&

[5]

Frisch M. J., 2016, Gaussian, V16

[6] THE ISOMERS OF SILACYCLOPROPANE [J].

GORDON, MS .

CHEMICAL PHYSICS LETTERS, 1980, 76 (01) :163-168

[7]

Green J.H.S., 1961, SPECTROCHIM ACTA, V17, P933

[8] VIBRATIONAL SPECTRA OF BENZENE DERIVATIVES .10. MONOSUBSTITUTED NITROBENZENES [J].

GREEN, JHS ;

HARRISON, DJ .

SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY, 1970, A 26 (09) :1925-&

[9] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].

HEHRE, WJ ;

DITCHFIELD, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+

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