An ab initio study on the protonation of formaldoxime in its ground and low-lying valence excited states. A model study for the early steps of acid-catalysed photochemical reactions

John Frank Marcoccia, Keith Yates, Imre G. Csizmadia

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Total geometry optimizations, at the RHF/3-21G level of theory, for all relevant and computable minima on the unprotonated and protonated potential energy hypersurfaces (PEHSs) of the ground and low-lying valence excited states (i.e. 1,3 (π → π*) and 1,3(n → π*)) of HCH=NOH were determined, using ab initio molecular orbital methods, for the purpose of modelling their aromatic analogues. Reference to both energetics and nuclear and electronic structure aspects of adiabatic proton transfer was made in terms of proton affinities and diagrammatic representations in which the role of geometry and electronic configuration is expressed qualitatively with the aid of Lewis/resonance structures.

Original languageEnglish
Pages (from-to)1-39
Number of pages39
JournalJournal of Molecular Structure: THEOCHEM
Volume360
Issue number1-3
DOIs
Publication statusPublished - Jan 5 1996

Keywords

  • Ab initio RHF and ROHF calculations on the low-lying states of formaldoxime
  • Excited state basicity
  • Proton affinity of ground and excited states

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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