MOLECULAR INTERACTION BETWEEN BENZONITRILEAND HEXAMETHYLPHOSPHORIC TRIAMIDEBY 13CNMR T1RELAXATIONTIME STUDIES ANDAS INITIOQM CALCULATIONS: EXTENDED INVESTIGATION
ABSTRACT It has been obtained the anisotropy ratio a = Tdortho-,meta-13C)/Tdpara-13Co)f dilute solutions of bn change from 1.7 in fa solution and 1.5 in neat bn to 1.0 in HMPT. Thus the anisotropyratio comes out to be a = 1. In HMPT, obviously, solvent molecules cluster around Ph-C=N in such a way,...
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| Format: | Article NonPeerReviewed |
| Published: |
[Yogyakarta] : Universitas Gadjah Mada
2008
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| Online Access: | https://repository.ugm.ac.id/28009/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11072 |
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| Institution: | Universitas Gadjah Mada |
| Summary: | ABSTRACT
It has been obtained the anisotropy ratio a = Tdortho-,meta-13C)/Tdpara-13Co)f dilute solutions of bn change
from 1.7 in fa solution and 1.5 in neat bn to 1.0 in HMPT. Thus the anisotropyratio comes out to be a = 1. In HMPT,
obviously, solvent molecules cluster around Ph-C=N in such a way, that non-covalent interactions lead to isotropic
reorientational motion like a spherical molecule. To conform with the T1times, a layer arrangement with at least two
HMPT molecules per Ph-C=N seems to be likely. From computational quantum calculations of non-covalent
intermolecular interactions and Mie potential analysis, the solute-solventmolecularpairs in bn.. .HMPThave almost
equal interaction energies for the ortho, meta, and para configuration and the layered configurations are
energeticallypermitted
Keywords: 13CT1spin-lattice relaxation times, ab initio quantum chemistry calculations, intermolecular interactions,
isotropic and anisotropic rotational motion |
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