Open AccessMOLECULAR INTERACTION BETWEEN BENZONITRILE AND HEXAMETHYLPHOSPHORIC TRIAMIDE BY <sup>13</sup>C NMR T<sub>1</sub> RELAXATION TIME STUDIES AND AB INITIO QM CALCULATIONS: EXTENDED INVESTIGATION
Author(s) -
Parsaoran Siahaan,
Cynthia Linaya Radiman,
Susanto Imam Rahayu,
Muhamad A. Martoprawiro,
D. Ziessow
Publication year - 2010
Publication title -
indonesian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.273
H-Index - 14
eISSN - 2460-1578
pISSN - 1411-9420
DOI - 10.22146/ijc.21544
Subject(s) - chemistry , ab initio , intermolecular force , anisotropy , molecule , computational chemistry , relaxation (psychology) , ab initio quantum chemistry methods , crystallography , solvent effects , solvent , organic chemistry , psychology , social psychology , physics , quantum mechanics
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
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