000			a
999			_c19207 _d19207
003			OSt
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008			230425b xxu||||| |||| 00| 0 eng d
040			_aAIKTC-KRRC _cAIKTC-KRRC
100			_920521 _aBarhoumia, Ali
245			_aUnveiling the reactions of triethylphosphite and its diethylamino substituted derivatives to carbon tetrachloride with a molecular electron density theory perspective
250			_aVol.61(2), Feb
260			_aNew Delhi _bCSIR _c2022
300			_a127-135p.
520			_aA molecular electron density theory study is presented herein for the reactions of triethylphosphite (TEP) and its diethylamino substituted derivatives (DEAP and MEAP) to carbon tetrachloride (CCl4). Analysis of the Electron localization function (ELF) has allowed characterizing the electronic structure of the reagents and the conceptual density functional theory (CDFT) study predicted the polar character of the reactions with the electronic flux from TEP, DEAP and MEAP to CCl4. Analysis of the relative energies along the potential energy surfaces has indicated energetically favoured attack on the chlorine atom of CCl4 relative to that on the carbon atom and the reactions became energetically more facile due to introduction of the electron donating diethylamino substituent. This allowed formulating the heterolytic mechanism of the reactions in which the quick exchange of CCl3- with the chlorine atom takes place for TEP, while the exchange is slowed down in DEAP and MEAP due to mesomeric stabilization of the phosphonium ion. The ELF and Atoms in molecules (AIM) studies indicated early transition states (TSs) with no new covalent bond formation, and the non-covalent interactions at the interatomic bonding regions of the TSs are analysed from the Independent Gradient Model (IGM) analysis based on the Hirshfield partition of electron density.
650		0	_95009 _aGENERAL CHEMISTRY
700			_920522 _a Salaha, Mohammed
773	0		_tIndian journal of chemistry (Section B) _x0019-5103 _dNew Delhi NISCAIR-CSIR 2005
856			_uhttp://op.niscpr.res.in/index.php/IJC/article/view/60707 _yClick here
942			_2ddc _cAR