Kwok, W. M. ; Gould, I. ; Ma, C. ; Puranik, M. ; Umapathy, S. ; Matousek, P. ; Parker, A. W. ; Phillips, D. ; Toner, W. T. ; Towrie, M. (2001) Vibrational studies of ground state 4-dimethylaminobenzonitrile (DMABN) and its ring deuterated isotopomer DMABN-d4 Physical Chemistry Chemical Physics, 3 (12). pp. 2424-2432. ISSN 1463-9076
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Official URL: http://pubs.rsc.org/en/Content/ArticleLanding/2001...
Related URL: http://dx.doi.org/10.1039/B101291F
Abstract
IR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d4 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, ν(Ph-CN) and ν(Ph-CN) vibrations in DMABN.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry. |
| ID Code: | 64988 |
| Deposited On: | 15 Oct 2011 12:33 |
| Last Modified: | 15 Oct 2011 12:33 |
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