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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 9, Number 3
March 20, 1988 

The Terminal-Phosphinidene Complexes. Bonding, Geometrical Optimization, and Electronic Considerations
Jaejung Ko
The molecular interaction and geometrical optimization of Cr(CO)5 and Ni(CO)3 units have been studied for phosphinidene complex by means of extended Huckel calculations. The results were compared with those of ab initio calculations and found to be in qualitative agreement. Geometrical optimization of HPCr(CO)5 (1) and HPNi(CO)3 (2) gave the values R = 2.36 Å, θ = 111.5°, and ø = 45°for 1, and R = 2.37 Å, θ= 120°, and ø = 58°for 2. It is found that the low rotational barriers for 1(0.46 kcal mol-1) and 2(0.12 kcal mol-1) would be accompanied by the free rotation, in spite of the fact that both 1 and 2 adopt staggered conformations.
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