Abstract
Ab initio molecular orbital calculations of the (CNCl)3 (cyanuric chloride; 2,4,6-trichloro-1,3,5-triazine) molecule were performed at the RHF/6–31G* level. The 35Cl NQR frequency and asymmetry parameter of the EFG at the 35Cl nucleus were calculated from the total populations of the Cl atom valence p-orbitals and their components. The 35Cl NQR frequency and asymmetry parameter which are determined for (CNCl)3 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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