The structure of symmetrically substituted carbodiimides

T. Pasinszki, T. Veszprémi, Miklós Fehér

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The equilibrium geometries and harmonic vibrational frequencies of carbodiimides, symmetrically substituted with Li-, HBe-, H2B-, H3C, H3Si- and F-groups, were obtained by ab initio calculations at the MP2/6-31G* level. Potential energy curves for the lowest energy deformations were also calculated by relaxing all other bond lengths and angles simultaneously. LiNCNLi, HBeNCNBeH and H2BNCNBH2 are flexible linear molecules, whereas FNCNF and H3CNCNCH3 have a bent frame, with the respective substituents with a trans-bent structure and a barrier to linearity of 16 cm-1. A π-complex isomer was found for LiNCNLi, which has a non-symmetric planar structure.

Original languageEnglish
Pages (from-to)289-294
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume331
Issue number3
DOIs
Publication statusPublished - Feb 10 1995

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Carbodiimides
planar structures
Bond length
Vibrational spectra
Potential energy
Isomers
linearity
isomers
potential energy
harmonics
Molecules
Geometry
curves
geometry
molecules
energy

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

The structure of symmetrically substituted carbodiimides. / Pasinszki, T.; Veszprémi, T.; Fehér, Miklós.

In: Journal of Molecular Structure: THEOCHEM, Vol. 331, No. 3, 10.02.1995, p. 289-294.

Research output: Contribution to journalArticle

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