van Mourik, T;
Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)(2).
CHEM PHYS LETT
253 - 261.
The structures of indole-water are optimized with second-order Moller-Plesset (MP2) perturbation theory and augmented correlation consistent basis sets. The binding energies and hydrogen bond distances are corrected for BSSE. By extrapolating the correlation interaction energy to estimate the complete basis-set limit, the equilibrium binding energies D-e of the two indole-water minima are 24.27 +/- 0.5 and 21.23 +/- 0.5 kJ/mol. We calculated binding energies D-0 of 18.13 and 17.9 kJ/mol for the global minimum of indole-water and methylindole-water, which are, unlike previous theoretical estimates, in quite good agreement with experiment (19.52-20.25 and 17.15 kJ/mol, respectively). (C) 2000 Elsevier Science B.V. All rights reserved.
|Title:||Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)(2)|
|Keywords:||VAN-DER-WAALS, EXCITED-STATE, BASIS-SETS, ELECTRON-AFFINITIES, MOLECULAR-STRUCTURE, BONDED COMPLEXES, SUPERSONIC JET, URACIL-WATER, HYDROGEN, CLUSTERS|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
Archive Staff Only