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

Kwok, WM and Gould, I and Ma, C and Puranik, M and Umapathy, S and Matousek, P and Parker, AW and Phillips, D and Toner, WT and Towrie, M (2001) Vibrational studies of ground state 4-dimethylaminobenzonitrile (DMABN) and its ring deuterated isotopomer DMABN-d(4). In: Physical Chemistry Chemical Physics, 3 (12). pp. 2424-2432.

PDF Vesicle.pdf - Published Version Restricted to Registered users only Download (214kB) | Request a copy

Abstract

Abstract: 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.

Item Type:	Journal Article
Publication:	Physical Chemistry Chemical Physics
Publisher:	Royal Society of Chemistry
Additional Information:	Copyright of this article belongs to Royal Society of Chemistry.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	08 Feb 2010 05:00
Last Modified:	19 Sep 2010 04:59
URI:	http://eprints.iisc.ac.in/id/eprint/17967

Actions (login required)

View Item