Theoretical studies of 2-quinolinol : Geometries, vibrational frequencies, isomerization, tautomerism, and excited states

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

9 Scopus Citations
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Author(s)

  • Yi Pan
  • Kai-Chung Lau
  • Muneerah Mogren Al-Mogren
  • Ahmed Mahjoub
  • Majdi Hochlaf

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Detail(s)

Original languageEnglish
Pages (from-to)29-33
Journal / PublicationChemical Physics Letters
Volume613
Publication statusPublished - 3 Oct 2014

Abstract

We treat theoretically 2-quinolinol(lactam), an analog of carbostyril and DNA bases. We characterized the ground state structure of 2-quinolinol and its isomer(lactim) using density functional theory(DFT). The reaction profile and energetics for lactam-lactim tautomerization and cis-lactim to trans-lactim isomerization predicted with explicitly correlated methods. We explored the pattern of the lowest singlet and triplet manifolds of states and electronic S1←S0transitions using multiconfigurational methodologies. The theoretical results are compared with available experimental data and used to interpret the on-going photoelectron study of 2-quinolinol. Our analysis should help to understand the effect of tautomerism and aromaticity on the DNA bases.

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