Molecular structure and internal rotation potential of perfluoro (2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)2N-O-N(CF3)2

Research output: Contribution to journalArticle

Abstract

Ab initio quantum chemical calculation were performed on R2N-O-NR2 type (R = H, F, CH3 and CF3) molecules, using the HF, B3LYP and MP2/6-31G* levels of theory. The equilibrium structures and the internal rotation potentials have been determined. Three stable conformers were found for R = H, F and CH3 while only two in case of R = CF3. The rotation potential energy curves do not change significantly upon fluorination. The calculations suggests that in the ED measurement of the title compound the NC and NO bond length might have been interchanged.

Original languageEnglish
Pages (from-to)157-163
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume620
Issue number2-3
DOIs
Publication statusPublished - Jan 24 2003

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Molecular Structure
Molecular structure
molecular structure
Fluorination
fluorination
Halogenation
Bond length
Potential energy
potential energy
Molecules
curves
molecules

Keywords

  • Fluorination
  • Rotation potential energy
  • Synperiplanar

ASJC Scopus subject areas

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

Cite this

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title = "Molecular structure and internal rotation potential of perfluoro (2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)2N-O-N(CF3)2",
abstract = "Ab initio quantum chemical calculation were performed on R2N-O-NR2 type (R = H, F, CH3 and CF3) molecules, using the HF, B3LYP and MP2/6-31G* levels of theory. The equilibrium structures and the internal rotation potentials have been determined. Three stable conformers were found for R = H, F and CH3 while only two in case of R = CF3. The rotation potential energy curves do not change significantly upon fluorination. The calculations suggests that in the ED measurement of the title compound the NC and NO bond length might have been interchanged.",
keywords = "Fluorination, Rotation potential energy, Synperiplanar",
author = "J. Ol{\'a}h and T. Veszpr{\'e}mi",
year = "2003",
month = "1",
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doi = "10.1016/S0166-1280(02)00595-X",
language = "English",
volume = "620",
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issn = "2210-271X",
publisher = "Elsevier BV",
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TY - JOUR

T1 - Molecular structure and internal rotation potential of perfluoro (2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)2N-O-N(CF3)2

AU - Oláh, J.

AU - Veszprémi, T.

PY - 2003/1/24

Y1 - 2003/1/24

N2 - Ab initio quantum chemical calculation were performed on R2N-O-NR2 type (R = H, F, CH3 and CF3) molecules, using the HF, B3LYP and MP2/6-31G* levels of theory. The equilibrium structures and the internal rotation potentials have been determined. Three stable conformers were found for R = H, F and CH3 while only two in case of R = CF3. The rotation potential energy curves do not change significantly upon fluorination. The calculations suggests that in the ED measurement of the title compound the NC and NO bond length might have been interchanged.

AB - Ab initio quantum chemical calculation were performed on R2N-O-NR2 type (R = H, F, CH3 and CF3) molecules, using the HF, B3LYP and MP2/6-31G* levels of theory. The equilibrium structures and the internal rotation potentials have been determined. Three stable conformers were found for R = H, F and CH3 while only two in case of R = CF3. The rotation potential energy curves do not change significantly upon fluorination. The calculations suggests that in the ED measurement of the title compound the NC and NO bond length might have been interchanged.

KW - Fluorination

KW - Rotation potential energy

KW - Synperiplanar

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