Issue 3, 2012
From the journal:

New Journal of Chemistry

Hydrogenation of dinitrogen to ammonia in [WF(PH2(CH2)2PH2)2N2] using H2: Insights from DFT calculations†

Perumal Balu,ab   Sambath Baskaran,a   Venu Kannappanb  and  Chinnappan Sivasankar*a  

* Corresponding authors

a Department of Chemistry, School of Physical, Chemical and Applied Sciences, Pondicherry University, Puducherry 605 014, India
E-mail: siva.che@pondiuni.edu.in
Fax: +91-413-2656740
Tel: +91-4132654709

b Postgraduate and Research Department of Chemistry, Presidency College(Autonomous), Chennai 600 005, Tamil Nadu, India

Abstract

A new methodology has been proposed to reduce the molecular dinitrogen to ammonia in [WF(PH2(CH2)2PH2)N2] (1) and tested for thermodynamic feasibility by DFT calculations in three different solvents. The calculated barriers for 1 revealed that N2 can be reduced by H2 in organic solvents.

Graphical abstract: Hydrogenation of dinitrogen to ammonia in [WF(PH2(CH2)2PH2)2N2] using H2: Insights from DFT calculations

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Article information

DOI
https://doi.org/10.1039/C2NJ20929B
Article type
Letter
Submitted
02 Nov 2011
Accepted
19 Dec 2011
First published
16 Jan 2012

New J. Chem., 2012,36, 562-565

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Hydrogenation of dinitrogen to ammonia in [WF(PH2(CH2)2PH2)2N2] using H2: Insights from DFT calculations

P. Balu, S. Baskaran, V. Kannappan and C. Sivasankar, New J. Chem., 2012, 36, 562 DOI: 10.1039/C2NJ20929B

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