Ab Initio Calculations on Indole-Water, 1-Methylindole-Water and Indole-(Water)2

Journal Article · Fri Dec 01 00:00:00 EST 2000 · Chemical Physics Letters

DOI:https://doi.org/10.1016/S0009-2614(00)01168-4· OSTI ID:15010444

Mourik, Van Tonja; Price, Sarah L; Clary, David C

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 De of the two indole water minima are 24.27 {+-} 0.5 and 21.23 {+-} 0:5 kJ/mol. We calculated binding energies D0 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).

• Research Organization: Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15010444
• Journal Information: Chemical Physics Letters, Vol. 331, Issue 2-4; Other Information: PBD: 1 Dec 2000; ISSN 0009-2614
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
HYDROGEN
INDOLES
PERTURBATION THEORY
WATER
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY