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- Title
Features of the molecular structure of compounds of (ClPNAr) series (Ar = CHZ, Z = H, Cl) by quantum-chemical calculations and the data of Cl nuclear quadrupole resonance.
- Authors
Feshin, V.; Soifer, G.
- Abstract
series of dimeric molecules (ClPNAr) where Ar = CHZ, Z = H or Cl in 2-4 positions, was calculated by the RHF/6-31G* method with the full geometry optimization. A specific nature of the intramolecular steric orientation of aryl groups was revealed, therewith in the case Ar = CHCl-2 short nonvalent contacts were founf between the ortho-chlorine atom and PCl group manifested in the peculiarity of geometric parameters and NQR spectroscopy data of this compound. The correlation of the Cl NQR frequencies of P-Cl bonds with the values of the charges on the chlorine atoms obtained by quantum-chemical calculations of the molecules was analyzed.
- Subjects
MOLECULAR structure; CHLORINE compounds; CHEMICAL bonds; NUCLEAR quadrupole resonance spectroscopy; MATHEMATICAL optimization
- Publication
Russian Journal of General Chemistry, 2011, Vol 81, Issue 6, p1120
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363211060077