TY - JOUR
T1 - Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states
AU - Li, Quan Song
AU - Fang, Wei Hai
PY - 2003/1/10
Y1 - 2003/1/10
N2 - In this Letter, MP2, DFT and CASSCF calculations were carried out to investigate proton transfer reactions of 8-hydroxyquinoline (8-HQ) and its one-water complex (8-HQ-H2O). Since the forward reactions from the normal form (N) to the tautomer form (T) in the ground state have a considerable barrier and the reverse processes nearly have no barrier, the tautomerization reactions from N to T proceed with little probability in the ground state of 8-HQ and 8-HQ-H2O. After photoexcitation, the excited-state proton transfer reactions proceed very easily for both 8-HQ and 8-HQ-H2O, which are mainly responsible for lack of fluorescence for 8-HQ in aqueous solution.
AB - In this Letter, MP2, DFT and CASSCF calculations were carried out to investigate proton transfer reactions of 8-hydroxyquinoline (8-HQ) and its one-water complex (8-HQ-H2O). Since the forward reactions from the normal form (N) to the tautomer form (T) in the ground state have a considerable barrier and the reverse processes nearly have no barrier, the tautomerization reactions from N to T proceed with little probability in the ground state of 8-HQ and 8-HQ-H2O. After photoexcitation, the excited-state proton transfer reactions proceed very easily for both 8-HQ and 8-HQ-H2O, which are mainly responsible for lack of fluorescence for 8-HQ in aqueous solution.
UR - http://www.scopus.com/inward/record.url?scp=0037427754&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)01791-8
DO - 10.1016/S0009-2614(02)01791-8
M3 - Article
AN - SCOPUS:0037427754
SN - 0009-2614
VL - 367
SP - 637
EP - 644
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -