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 |
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