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

Abstract

³⁵Cl-NQR frequencies of 1,3,5-lnchloro-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione and l,3-dichloro-5,5-dimethylhydantoin were measured at 77 K. The asymmetry parameters of electric field gradient (EFG) tensors on ³⁵Cl nuclei were also determined with nutation ³⁵Cl-NQR spectroscopy in zero magnetic field. The calculated quadrupole coupling constants and asymmetry parameters for ¹⁴N and ³⁵Cl 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.

Original language	English
Pages (from-to)	329-333
Number of pages	5
Journal	Magnetic Resonance in Chemistry
Volume	39
Issue number	6
DOIs	https://doi.org/10.1002/mrc.851
Publication status	Published - 2001

Keywords

Ab initio calculations
Asymmetry parameter
DFT calculations
Electronic structure
Nitrogen-chlorine bonds
NMR
NQR
Nuclear quadrupole resonance

ASJC Scopus subject areas

Chemistry(all)
Physical and Theoretical Chemistry
Spectroscopy

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10.1002/mrc.851

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title = "Electronic structure of nitrogen-chlorine bonds in some compounds studied by NQR spectroscopy and DFT calculations",

abstract = " 35Cl-NQR frequencies of 1,3,5-lnchloro-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione and l,3-dichloro-5,5-dimethylhydantoin were measured at 77 K. The asymmetry parameters of electric field gradient (EFG) tensors on 35Cl nuclei were also determined with nutation 35Cl-NQR spectroscopy in zero magnetic field. The calculated quadrupole coupling constants and asymmetry parameters for 14N and 35Cl 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.",

keywords = "Ab initio calculations, Asymmetry parameter, DFT calculations, Electronic structure, Nitrogen-chlorine bonds, NMR, NQR, Nuclear quadrupole resonance",

author = "Poleshchuk, {O. Kh} and K. Makiej and M. Ostafin and B. Nogaj",

year = "2001",

doi = "10.1002/mrc.851",

language = "English",

volume = "39",

pages = "329--333",

journal = "Magnetic Resonance in Chemistry",

issn = "0749-1581",

publisher = "John Wiley and Sons Ltd",

number = "6",

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TY - JOUR

T1 - Electronic structure of nitrogen-chlorine bonds in some compounds studied by NQR spectroscopy and DFT calculations

AU - Poleshchuk, O. Kh

AU - Makiej, K.

AU - Ostafin, M.

AU - Nogaj, B.

PY - 2001

Y1 - 2001

N2 - 35Cl-NQR frequencies of 1,3,5-lnchloro-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione and l,3-dichloro-5,5-dimethylhydantoin were measured at 77 K. The asymmetry parameters of electric field gradient (EFG) tensors on 35Cl nuclei were also determined with nutation 35Cl-NQR spectroscopy in zero magnetic field. The calculated quadrupole coupling constants and asymmetry parameters for 14N and 35Cl 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.

AB - 35Cl-NQR frequencies of 1,3,5-lnchloro-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione and l,3-dichloro-5,5-dimethylhydantoin were measured at 77 K. The asymmetry parameters of electric field gradient (EFG) tensors on 35Cl nuclei were also determined with nutation 35Cl-NQR spectroscopy in zero magnetic field. The calculated quadrupole coupling constants and asymmetry parameters for 14N and 35Cl 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.

KW - Ab initio calculations

KW - Asymmetry parameter

KW - DFT calculations

KW - Electronic structure

KW - Nitrogen-chlorine bonds

KW - NMR

KW - NQR

KW - Nuclear quadrupole resonance

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DO - 10.1002/mrc.851

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