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35Cl NQR Spectra and ab initio Calculations of gem-Substituted 1-Chlorocyclohexane Derivatives

✍ Scribed by V. P. Feshin; M. G. Voronkov; E. V. Feshina

Book ID
110327847
Publisher
Springer
Year
2001
Tongue
English
Weight
31 KB
Volume
71
Category
Article
ISSN
1070-3632

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Ab initio and MNDO Calculations of Cyanuric Chloride, its 35Cl NQR Frequency and Asymmetry Parameter of the EFG at the 35Cl Nuclei
✍ Valentin Feshin; Mikhail Konshin πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 258 KB

Ab initio molecular orbital calculations of the (CNCI), (cyanuric chloride; 2,4,6-trichloro-1,3,5-triazine) molecule were performed at the RHF/6-31G\* level. The "CI NQR frequency and asymmetry parameter of the EFG at the 35CI nucleus were calculated from the total populations of the CI atom valence