Ab inttio structural analysis of some saturated 3- and 4-membered rings

P. N. Skancke, Geza Fogarasi, James E. Boggs

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Complete geometry optimizations of the ground states of ten 3- and 4-membered ring compounds have been carried out by ab initio SCF calculations using the gradient method at the 4-21 level. For sulfur, an optimized 3-3-21 basis has been constructed, and the importance of including d-functions is demonstrated. The main purpose of the study was to determine local orientations and geometries of the molecular CH2-groups, information that is very difficult to obtain from experiment. A simple interaction model seems to account for the CH2-group distortions in the 3-membered rings considered here, and also for similar structural deformations previously reported in a series of cyclopropyl derivatives.

Original languageEnglish
Pages (from-to)259-273
Number of pages15
JournalJournal of Molecular Structure
Issue numberC
Publication statusPublished - Feb 1980


ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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