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.
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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|
|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|
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