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

Perumal Balu; Sambath Baskaran; Venu Kannappan; Chinnappan Sivasankar

doi:10.1039/C2NJ20929B

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

Perumal Balu,^ab Sambath Baskaran,^a Venu Kannappan^b and Chinnappan Sivasankar*^a

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* 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.

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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

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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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