Theoretical studies of 2-quinolinol: Geometries, vibrationalfrequencies, isomerization, tautomerism, and excited states - Archive ouverte HAL
Article Dans Une Revue Chemical Physics Letters Année : 2014

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

Yi Pan
  • Fonction : Auteur
Kai-Chung Lau
  • Fonction : Auteur
M. M. Al Mogren
  • Fonction : Auteur

Résumé

tWe treat theoretically 2-quinolinol(lactam), an analog of carbostyril and DNA bases. We characterized theground state structure of 2-quinolinol and its isomer(lactim) using density functional theory(DFT). Thereaction profile and energetics for lactam–lactim tautomerization and cis-lactim to trans-lactim isomer-ization predicted with explicitly correlated methods. We explored the pattern of the lowest singlet andtriplet 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-goingphotoelectron study of 2-quinolinol. Our analysis should help to understand the effect of tautomerismand aromaticity on the DNA bases.
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Dates et versions

hal-01078429 , version 1 (29-10-2014)

Identifiants

  • HAL Id : hal-01078429 , version 1

Citer

Yi Pan, Kai-Chung Lau, M. M. Al Mogren, A. Mahjoub, M. Hochlaf. Theoretical studies of 2-quinolinol: Geometries, vibrationalfrequencies, isomerization, tautomerism, and excited states. Chemical Physics Letters, 2014, 613, pp.29. ⟨hal-01078429⟩
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