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

W. M. 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†

W. M. Kwok,^a I. Gould,^a C. Ma,*^a M. Puranik,^d S. Umapathy,^d P. Matousek,^b A. W. Parker,^b D. Phillips,^c W. T. Toner^c and M. Towrie^b

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* Corresponding authors

^a Department of Chemistry, Imperial College, London, UK
E-mail: c.ma@ic.ac.uk

^b Central Laser Facility, CLRC Rutherford Appleton Laboratory, Didcot, Oxfordshire, UK

^c Department of Physics, Clarendon Laboratory, Parks Road, Oxford, UK

^d Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, India

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–N) and ν(Ph–CN) vibrations in DMABN.

Physical Chemistry Chemical Physics

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

Abstract

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

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Physical Chemistry Chemical Physics