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Note | Special issue | Vol 70, No. 1, 2006, pp.627-633
Published online, 17th November, 2006
DOI: 10.3987/COM-06-S(W)57
Comparative Study of X-Ray Structures and Molecular Orbital Calculations of 6-Phenyl-6-phosphapentacyclo[6.3.1.02,4.03,7.05,10]dodecane 6-Oxide with 4-Phenyl-4-phosphatetracyclo[3.3.02,8.03,6]octane 4-Oxide

Kiyoshi Matsumoto,* Mitsuo Toda, Hirokazu Iida, and Hiroshi Hamana

*Faculty of Pharmaceutical Sciences, Chiba Institute of Science, 3 Shiomi-cho, Choshi, Chiba 288-0025, Japan

Abstract

A novel P-cage type of the title compounds were discussed in terms of X-Ray analyses and molecular orbital calculations. In solid state, trans-4-phenyl-4-phosphatetracyclo[3.3.02,8.03,6]octane 4-oxide (trans-5) is much more strained and asymmetric, whereas cis-6-phenyl-6-phosphapentacyclo[6.3.1.02,4.03,7.05,10]dodecane 6-oxides (cis-4) is less strained and highly symmetric. Molecular mechanics, semi-empirical, ab initio, and DFT calculations were used to estimate the relative energy of cis-4, trans-4, cis-5, and trans-5.