Low-lying excited states of 4-dimethylaminobenzonitrile: Equilibrium geometries, vibrational frequencies and charge transfer character

Gregory D. Scholes, David Phillips, Ian R. Gould

Research output: Contribution to journalArticle

40 Scopus citations

Abstract

Equilibrium geometries and vibrational frequencies of the ground and low-lying excited states of 4-(dimethylamino)benzonitrile (DMABN) are reported (6-31G * - basis set, ab initio RHF and CI-singles methods). The results suggest that: (i) the ground state structure is planar (C5 symmetry); (ii) the (relaxed) locally excited state has the dimethylamino group twisted somewhat about the N-Ar bond (C1 symmetry); and (iii) the TICT state is actually a transition state between two mirror image locally excited state structures in the gas phase, where the Me-N bonds are perpendicular to the N-Ar bond.

Original languageEnglish (US)
Pages (from-to)521-526
Number of pages6
JournalChemical Physics Letters
Volume266
Issue number5-6
DOIs
StatePublished - Mar 7 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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