MOLECULAR INTERACTION BETWEEN BENZONITRILE AND HEXAMETHYLPHOSPHORIC TRIAMIDE BY 13C NMR T1 RELAXATION TIME STUDIES AND AB INITIO QM CALCULATIONS: EXTENDED INVESTIGATION

Autor:	Dieter Ziessow, Parsaoran Siahaan, Muhamad A. Martoprawiro, Cynthia Linaya Radiman, Susanto Imam Rahayu
Rok vydání:	2010
Předmět:	Chemistry Isotropy Intermolecular force Ab initio General Chemistry Carbon-13 NMR Crystallography Benzonitrile chemistry.chemical_compound Computational chemistry Cluster (physics) Molecule Physics::Chemical Physics Anisotropy
Zdroj:	Indonesian Journal of Chemistry. 9:292-296
ISSN:	2460-1578 1411-9420
DOI:	10.22146/ijc.21544
Popis:	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
Databáze:	OpenAIRE
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