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Electronic structure of the 1,3‐diphosphetane
Author(s) -
Schoeller Wolfgang W.,
Goette Burkard,
Tubbesing Ulrike
Publication year - 1995
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610081107
Subject(s) - chemistry , electronic correlation , computational chemistry , cis–trans isomerism , energy minimization , crystallography , stereochemistry , molecule , organic chemistry
The equilibrium structures of cis ‐ and trans ‐1,3‐diphosphetane were evaluated at the RHF/6–31g** level of optimization, with MP2 electron correlation correction. Both structures are puckered, the trans isomer being slightly lower in energy than the cis isomer. The inversion barrier in 1,3‐diphosphetane is lower in energy than in phosphetane.