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KMID : 1059519980420060629
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Journal of the Korean Chemical Society
1998 Volume.42 No. 6 p.629 ~ p.637
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Ab Initio Studies on the (HF)2(CO) Trimers
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Kim Seung-Hoon
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Abstract
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The HF-SCF, MP2 and B3LYP calculations have been performed on the two conceivable clusters (HF)2(CO) trimers as well as their dimer complexes FH…FH, FH…CO and FH…OC applying 6-31+G**, and 6-311+G** basis sets. A variety of ground state properties of these trimer complexes have been listed, and compared with corresponding properties of isolated monomers and combined dimers. It was calculated that FH…CO is more stable than FH…OC by average 0.85 kcal/mol and F-H…F-H…C≡O is more stable than F-H…F-H…O≡C by 1-2 kcal/mol. The C≡O stretching bands of the F-H…F-H…C≡O and F-H…F-H…O≡C were red shifted by 24, 37 cm-1 compared with the FH…CO and FH…OC respectively. Also, H-F stretching bands were red shifted by 54 and 353 cm-1.
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KEYWORD
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