000			01657nam a22002657a 4500
003			ZW-GwMSU
005			20250310105301.0
008			250310b |||||||| |||| 00| 0 eng d
022			_a09743626
040			_aMSU _bEnglish _cMSU _erda
050	0	0	_aQD31 JOU
100	1		_aBaskaran, Sambath _eauthor
245	1	0	_aFunctionalization of N 2 to NH 3 via direct N ≡ N bond cleavage using M(III)(NMe 2 ) 3 (M=W/Mo): A theoretical study / _ccreated by Sambath Baskaran, Perumal Balu and Chinnappan Sivasankar
264	1		_aBangalore : _bSpringer, _c2015.
336			_2rdacontent _atext _btxt
337			_2rdamedia _aunmediated _bn
338			_2rdacarrier _avolume _bnc
440			_aJournal of chemical sciences _vVolume 127, number 1,
520			_aAtmospheric N2 can be cleaved directly to yield metal-nitride (before proceeding to the functionalization of N α of coordinated N2) and subsequently functionalized to ammonia using M(III)(NMe2)3 (M = W/Mo) as a catalyst, and suitable proton and electron sources. The calculated energies of thermodynamic and kinetic states of the various intermediates and transition states in the reaction coordinate to yield ammonia confirmed the viability of the proposed reaction pathway. Rationale of different pathways have been examined and discussed in detail. Changes in the structural features of the catalyst and some important intermediates and transition states have also been examined.
650			_aDinitrogen _vNitride _xNitrogen fixation
700	1		_aBalu, Perumal _eco author
700	1		_aSivasankar,Chinnappan _eco author
856			_uhttps://doi.org/10.1007/s12039-014-0752-3
942			_2lcc _cJA
999			_c169216 _d169216