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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 42, Number 6
JKCSEZ 42(6)
December 20, 1998 

Ab Initio Studies on the (HF)2(CO) Trimers

(HF)2(CO) 분자 착물에 관한 Ab Initio 연구
Seung-Hoon Kim

6-31+G**와 6-311+G**의 기본조를 사용해서 이합체 분자착물 FH…FH, FH…CO, FH…OC 뿐만 아니라 (HF)2(CO)의 형성가능한 두가지 삼합체 분자착물들에 대해서 HF-SCF, MP2 그리고 B3LYP 계산을 수행했다. 이 삼합체 분자착물들에 대한 여러 가지 바닥상태 성질들을 구하였으며, 대응하는 단위체들과 이합체들의 성질들과 비교하였다. FH…COrk FH…OC에 비해 평규 0.85 kcal/mol 만큼 안정했고, F-H…F-H…C≡O가 F-H…F-H…O≡C 보다 1∼2 kcal/mol 만큼 안정한 것으로 계산되었다. 삼합체 분자착물 형성에 따른 C≡O stretching band 는 그들의 이합체들(FH…CO, FH…OC)에 비해 각각 24, 37 cm-1만큼, H-F stretching band는 각각 54, 353 cm-1만큼 red shift 되는 것으로 평가되었다.

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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