TY - JOUR
T1 - Double-proton-transfer in [2,2′-bipyridine]-3,3′-diol
T2 - An ab initio study
AU - Sobolewski, Andrzej L.
AU - Adamowicz, Ludwik
N1 - Funding Information:
This study has been supported in part by the Office of Health and Environmental Research, Department of Energy under contract No. DEFG0393ER61605 and by a grant from the Committee for Scientific Research of Poland (No. 2 2395 92 03). One of us (LA) acknowledges support of his stay at the Universit6 Paul Sabatier by CNRS of France. LA would also like to thank Professor J.-P. Daudey and Professor J.-P. Mal-rieu for their hospitality.
PY - 1996/4/5
Y1 - 1996/4/5
N2 - The intramolecular two-proton transfer reaction in the ground and lowest excited states has been characterized for the model molecule of [2,2′-bipyridine]-3,3′-diol (BP(OH)2) with the use of ab initio techniques. In accord with the experimental findings it has been determined that only a single tautomeric form of BP(OH)2 exists in the ground state (di-enol form) and in the lowest excited single state (di-keto form), respectively. The excited-state proton transfer reaction occurs on an essentially barrierless potential energy surface. There is a significant barrier for the proton transfer reaction on the lowest excited triplet state surface.
AB - The intramolecular two-proton transfer reaction in the ground and lowest excited states has been characterized for the model molecule of [2,2′-bipyridine]-3,3′-diol (BP(OH)2) with the use of ab initio techniques. In accord with the experimental findings it has been determined that only a single tautomeric form of BP(OH)2 exists in the ground state (di-enol form) and in the lowest excited single state (di-keto form), respectively. The excited-state proton transfer reaction occurs on an essentially barrierless potential energy surface. There is a significant barrier for the proton transfer reaction on the lowest excited triplet state surface.
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U2 - 10.1016/S0009-2614(96)00196-0
DO - 10.1016/S0009-2614(96)00196-0
M3 - Article
AN - SCOPUS:0030570037
SN - 0009-2614
VL - 252
SP - 33
EP - 41
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -