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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

✍ Scribed by Valentin Feshin; Mikhail Konshin

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 258 KB
Volume: 34
Category: Article
ISSN: 0749-1581
DOI: 10.1002/(sici)1097-458x(199610)34:10<752::aid-omr946>3.0.co;2-m

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✦ Synopsis

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 p-orbitals and their components. The 35Cl NQR frequency and asymmetry parameter which are determined for (CNCI), based on these components agree well with the corresponding experimental values and demonstrate the importance of including the less diffuse components of the p-orbitals.

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