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

P. N. Skancke, G. 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 - 1980

Fingerprint

Sulfur
structural analysis
Structural analysis
Gradient methods
Geometry
rings
geometry
Ground state
self consistent fields
sulfur
Derivatives
gradients
optimization
ground state
Experiments
interactions

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

Ab inttio structural analysis of some saturated 3- and 4-membered rings. / Skancke, P. N.; Fogarasi, G.; Boggs, James E.

In: Journal of Molecular Structure, Vol. 62, No. C, 1980, p. 259-273.

Research output: Contribution to journalArticle

Skancke, P. N. ; Fogarasi, G. ; Boggs, James E. / Ab inttio structural analysis of some saturated 3- and 4-membered rings. In: Journal of Molecular Structure. 1980 ; Vol. 62, No. C. pp. 259-273.
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