Functionalization of N 2 to NH 3 via direct N ≡ N bond cleavage using M(III)(NMe 2 ) 3 (M=W/Mo): A theoretical study / created by Sambath Baskaran, Perumal Balu and Chinnappan Sivasankar

By:

Baskaran, Sambath [author]

Contributor(s):

Material type: Text

TextSeries: Journal of chemical sciences ; Volume 127, number 1,Bangalore : Springer, 2015Content type:

text

Media type:

unmediated

Carrier type:

volume

ISSN:

09743626

Subject(s):

Dinitrogen -- Nitride -- Nitrogen fixation

LOC classification:

QD31 JOU

Online resources:

Click here to access online

Summary: Atmospheric 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.

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Holdings
Item type	Current library	Call number	Vol info	Status	Notes	Date due	Barcode
Journal Article	Main Library - Special Collections	QD31 JOU (Browse shelf(Opens below))	Vol. 127, no.1 (pages 83-94)	Not for loan	For in-house use only

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Atmospheric 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.

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