H-bonded network rearrangement in the S0, S1 and D0 states of neutral and cationic

F. HERNÁNDEZ; M. C. CAPELLO; A. N. OLDANI; J. C. FERRERO; P. MAITRE; G. A. PINO *

ROYAL SOC CHEMISTRY

Año: 2012 vol. 12 p. 8945 - 8945

span lang="en" style="font-family: "Times New Roman","serif"; font-size: 12pt;">The H-bonded network rearrangements in the S0, S1 and D0 states of the neutral and cationic p-CreOH(H2O)(NH3) complex were studied experimentally by means of (1+1)/(1+1?) REMPI (Resonantly Enhanced MultiPhoton Ionization) and time resolved LIF (Laser Induced Fluorescence) spectroscopies combined with DFT (Density Functional Theory) calculations at the B3LYP/6-311G++(d,p) level. A comparison of the rearrangement process of the H-bonded network in the three states is given. Two cyclic H-bonded isomers were found on the S0 potential energy surface and the results indicate that the rearrangement in this state is unlikely at the temperature of the supersonic expansi