Structure and flexibility of symmetric heterocyclopentenes

L. Nyulászi, László Soós

Research output: Article

5 Citations (Scopus)

Abstract

From an ab initio investigation of the equilibrium structures of heterocyclopentenes with substituting moieties X (X is CH2, NH, O, Si, SiH2, PH, P(O)H, S, SH2, SO and SO2), it was found that at the MP2/6-31G* level the qualitative structural predictions are in accord with the results obtained from the analysis of the vibrational and microwave data. The rings where X is O, Si, SiH2, S and SH2 are planar. The present calculations provide the first structural data for most of the systems studied here. Among the hitherto uninvestigated compounds, the one where X is SH2 is strongly planar, while 3-phospholene-1-oxide, an important precursor in organophosphorus chemistry, seems to be quite floppy.

Original languageEnglish
Pages (from-to)35-40
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume418
Issue number1
Publication statusPublished - nov. 10 1997

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Microwaves
Information Systems
Oxides
flexibility
chemistry
microwaves
oxides
rings
predictions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Structure and flexibility of symmetric heterocyclopentenes. / Nyulászi, L.; Soós, László.

In: Journal of Molecular Structure: THEOCHEM, Vol. 418, No. 1, 10.11.1997, p. 35-40.

Research output: Article

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