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

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

Research output: Contribution to journalArticle

87 Citations (Scopus)

Abstract

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
Volume62
Issue numberC
DOIs
Publication statusPublished - Feb 1980

    Fingerprint

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Cite this