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Electronic structure of nitrogen–chlorine bonds in some compounds studied by NQR spectroscopy and DFT calculations

✍ Scribed by O. Kh. Poleshchuk; K. Makiej; M. Ostafin; B. Nogaj

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
99 KB
Volume
39
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

^35^Cl‐NQR frequencies of 1,3,5‐trichloro‐1,3,5‐triazine‐2,4,6‐(1__H__,3__H__,5__H__)‐trione and 1,3‐dichloro‐5,5‐dimethylhydantoin were measured at 77 K. The asymmetry parameters of electric field gradient (EFG) tensors on ^35^Cl nuclei were also determined with nutation ^35^Cl‐NQR spectroscopy in zero magnetic field. The calculated quadrupole coupling constants and asymmetry parameters for ^14^N and ^35^Cl nuclei were compared with the corresponding experimental values for several compounds containing N—Cl bonds. The electronic structure of the N—Cl bond in these compounds is discussed in terms of the terminology of lone pairs, hybrid orbitals and NAO charges. Copyright © 2001 John Wiley & Sons, Ltd.

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