Vibrational studies of ground state 4-dimethylaminobenzonitrile (DMABN) and its ring deuterated isotopomer DMABN-d4

被引：19

作者：

Kwok, WM

Gould, I

Ma, C ^{[1
]}

Puranik, M

Umapathy, S

Matousek, P

Parker, AW

Phillips, D

Toner, WT

Towrie, M

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

[2] Rutherford Appleton Lab, CLRC, Cent Laser Facil, Didcot OX11 0QX, Oxon, England

[3] Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

[4] Indian Inst Sci, Dept Inorgan & Phys Chem, Bangalore 560012, Karnataka, India

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2001年 / 3卷 / 12期

关键词：

D O I：

10.1039/b101291f

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：

IR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d(4) have been measured. Hartree-Fock (HF/6-31G*) and density function theory (DFT, B3LYP/6-31G*) ab initio calculations have been performed to interpret the observed vibrational spectra and isotopic shifts. Assignments of several controversial bands have been made. A large change of vibrational composition and mode pattern upon ring deuteration has been found for bands that have dominant contributions from the Wilson 19a, 19b, v(Ph-N) and v(Ph-CN) vibrations in DMABN.

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页码：2424 / 2432

页数：9

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