TY - JOUR
T1 - Theoretical studies of 2-quinolinol
T2 - Geometries, vibrational frequencies, isomerization, tautomerism, and excited states
AU - Pan, Yi
AU - Lau, Kai-Chung
AU - Al-Mogren, Muneerah Mogren
AU - Mahjoub, Ahmed
AU - Hochlaf, Majdi
PY - 2014/10/3
Y1 - 2014/10/3
N2 - 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.
AB - 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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U2 - 10.1016/j.cplett.2014.08.033
DO - 10.1016/j.cplett.2014.08.033
M3 - RGC 21 - Publication in refereed journal
SN - 0009-2614
VL - 613
SP - 29
EP - 33
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -