MOLECULAR 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
It has been obtained the anisotropy ratio a = T1(ortho-,meta-13C)/T1(para-13C) 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 a = 1. In HMPT, obviously, solvent molecules cluster around Ph-CºN in such a way, that...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Universitas Gadjah Mada
2010-06-01
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| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21544 |
| Summary: | It has been obtained the anisotropy ratio a = T1(ortho-,meta-13C)/T1(para-13C) 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 a = 1. In HMPT, obviously, solvent molecules cluster around Ph-CºN 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-CºN seems to be likely. From computational quantum calculations of non-covalent intermolecular interactions and Mie potential analysis, the solute-solvent molecular pairs in bnּּּHMPT have almost equal interaction energies for the ortho, meta, and para configuration and the layered configurations are energetically permitted
Keywords: 13C T1 spin-lattice relaxation times, ab initio quantum chemistry calculations, intermolecular interactions, isotropic and anisotropic rotational motion |
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| ISSN: | 1411-9420 2460-1578 |