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It has been obtained the anisotropy ratio  = T1(ortho-,meta- 13 C)/T1(para- 13 C) of dilute solutions of bn change from 1.7 in fa solution and 1.5 in neat bn to 1.0 in HMPT. Thus the anisotropy ratio comes out to be  = 1. In HMPT, obviously, solvent molecules cluster around Ph-CN in such a way, that non-covalent interactions lead to isotropic reorientational motion like a spherical molecule. To conform with the T1 times, a layer arrangement with at least two HMPT molecules per Ph-CN seems to be likely. From computational quantum calculations of non-covalent intermolecular interactions and Mie potential analysis, the solute-solvent molecular pairs in bnHMPT have almost equal interaction energies for the ortho, meta, and para configuration and the layered configurations are energetically permitted

indonesian journal of chemistry

MOLECULAR INTERACTION BETWEEN BENZONITRILE AND HEXAMETHYLPHOSPHORIC TRIAMIDE BY &lt;sup&gt;13&lt;/sup&gt;C NMR T&lt;sub&gt;1&lt;/sub&gt; RELAXATION TIME STUDIES AND AB INITIO QM CALCULATIONS: EXTENDED INVESTIGATION