In+ cation interactions with some organics: ab initio molecular orbital and density functional theory
作者： Sundaram Arulmozhiraja , Toshihiro Fujii , Hiroaki Tokiwa
DOI: 10.1016/S0301-0104(99)00348-1
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摘要: Abstract Ab initio molecular orbital and density functional theory studies were undertaken to investigate the structural energetic characteristics of complexes In + with several different organic molecules for first time. HF, MP2, QCISD, CCD levels in ab MO as well B3LYP, B3PW91 hybrid functionals used. A valence TZ+P basis set relativistic effective core potentials was used atom while 6-311++G(3d, 2p) utilized all other atoms. Both closed-shell (H 2 O, CH 4 , 3 OH, C 6 H ) open-shell (CH considered complexation . affinities 21.5, 24.8, 28.6, 18.4, 23.0 kcal/mol obtained respectively. The large values calculated indicate validity our recent experimental detection ion attachment some molecules.
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