S. Arulmozhiraja et al., In+ cation interactions with some organics: ab initio molecular orbital and density functional theory, CHEM PHYS, 250(3), 1999, pp. 237-242
Ab initio molecular orbital and density functional theory studies were unde
rtaken to investigate the structural and energetic characteristics of compl
exes of In+ with several different organic molecules for the first time. HF
, MP2, QCISD, and CCD levels of theory in ab initio MO as well as B3LYP, B3
PW91 hybrid functionals in density functional theory were used, A valence T
Z + P basis set with relativistic effective core potentials was used for th
e In atom while the 6-311 + + G(3d, 2p) basis set was utilized for all othe
r atoms. Both closed-shell (H2O, CH4, CH3OH, and C6H6) and open-shell (CH3
and C2H3) molecules were considered for complexation with In+. In+ affiniti
es of 21.5, 24.8, 28.6, 18.4, and 23.0 kcal/mol were obtained with the B3PW
91 hybrid functional for H2O, CH3OH, C6H6, CH3, and C2H3, respectively. The
large values for the calculated affinities indicate the validity of our re
cent experimental detection of In+ ion attachment to some organic molecules
. (C) 1999 Elsevier Science B.V. All rights reserved.