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 | |
| Publication status | Published - 2001 |
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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
Cite this
Electronic structure of nitrogen-chlorine bonds in some compounds studied by NQR spectroscopy and DFT calculations. / Poleshchuk, O. Kh; Makiej, K.; Ostafin, M.; Nogaj, B.
In: Magnetic Resonance in Chemistry, Vol. 39, No. 6, 2001, p. 329-333.Research output: Contribution to journal › Article
}
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
UR - http://www.scopus.com/inward/record.url?scp=0346822580&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0346822580&partnerID=8YFLogxK
U2 - 10.1002/mrc.851
DO - 10.1002/mrc.851
M3 - Article
AN - SCOPUS:0346822580
VL - 39
SP - 329
EP - 333
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
SN - 0749-1581
IS - 6
ER -