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Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)(2)

van Mourik, T; Price, SL; Clary, DC; (2000) Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)(2). CHEM PHYS LETT , 331 (2-4) 253 - 261.

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Abstract

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.

Type:Article
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 > Chemistry

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