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

Wai Ming Kwok; I. Gould; C. Ma; M. Puranik; S. Umapathy; P. Matousek; A. W. Parker; D. Phillips; W. T. Toner; M. Towrie

doi:10.1039/b101291f

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

Wai Ming Kwok, I. Gould, C. Ma, M. Puranik, S. Umapathy, P. Matousek, A. W. Parker, D. Phillips, W. T. Toner, M. Towrie

Research output: Journal article publication › Journal article › Academic research › peer-review

22 Citations (Scopus)

Abstract

IR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d4have 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.

Original language	English
Pages (from-to)	2424-2432
Number of pages	9
Journal	Physical Chemistry Chemical Physics
Volume	3
Issue number	12
DOIs	https://doi.org/10.1039/b101291f
Publication status	Published - 1 Jan 2001
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1039/b101291f

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abstract = "IR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d4have 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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AU - Kwok, Wai Ming

AU - Gould, I.

AU - Ma, C.

AU - Puranik, M.

AU - Umapathy, S.

AU - Matousek, P.

AU - Parker, A. W.

AU - Phillips, D.

AU - Toner, W. T.

AU - Towrie, M.

PY - 2001/1/1

Y1 - 2001/1/1

N2 - IR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d4have 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.

AB - IR and Raman spectra of DMABN (4-dimethylaminobenzonitrile) and its ring deuterated isotopomer DMABN-d4have 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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Vibrational studies of ground state 4-dimethylaminobenzonitrile (DMABN) and its ring deuterated isotopomer DMABN-d₄

Abstract

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