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Electronic structure of nitrogen–chlorine bonds in some compounds studied by NQR spectroscopy and DFT calculations
Author(s) -
Poleshchuk O. Kh.,
Makiej K.,
Ostafin M.,
Nogaj B.
Publication year - 2001
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.851
Subject(s) - chemistry , electric field gradient , quadrupole , lone pair , nuclear quadrupole resonance , coupling constant , atomic orbital , spectroscopy , computational chemistry , electronic structure , crystallography , nuclear magnetic resonance , analytical chemistry (journal) , atomic physics , molecule , electron , organic chemistry , physics , particle physics , quantum mechanics
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.