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- Title
Structure and internal rotation in molecules Cl<sub>3</sub>P=NCOCX<sub>3</sub> (X = F and Cl).
- Authors
Shurov, S. N.; Vasyanin, A. N.; Soifer, G. B.
- Abstract
Applying the quantum-chemical calculations by MP2/6-31G* method molecular structures of trichlorophosphazenes Cl3P=NCOCX3 with X = F and Cl were determined and barriers to intramolecular reorientation of PCl3 group relative to P=N bond and of CF3 and CCl3 groups relative to C-C bond were estimated. The values of potential barriers to internal rotation calculated for isolated molecules were compared with the values of the barriers obtained from the data of NQR and NMR spectroscopy of the compounds in the crystalline state. The structural and dynamic features of the studied molecules are discussed.
- Subjects
MOLECULAR structure; ORGANOPHOSPHORUS compounds; QUANTUM chemistry; MOLECULAR rotation; NUCLEAR magnetic resonance spectroscopy; NUCLEAR quadrupole resonance spectroscopy; SPECTRUM analysis
- Publication
Russian Journal of General Chemistry, 2009, Vol 79, Issue 11, p2293
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363209110036