Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia

Bhattacharya, Papri; Prokopchuk, Demyan E.; Mock, Michael T.

doi:10.1016/j.ccr.2016.07.005

Title: Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia

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Authors:: Bhattacharya, Papri; Prokopchuk, Demyan E.; Mock, Michael T.

Publication Date:: Wed Mar 01 00:00:00 EST 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1397523

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Coordination Chemistry Reviews

Additional Journal Information:: Journal Name: Coordination Chemistry Reviews Journal Volume: 334 Journal Issue: C; Journal ID: ISSN 0010-8545

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

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                    Bhattacharya, Papri, Prokopchuk, Demyan E., and Mock, Michael T. Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia.  Netherlands: N. p., 2017. 
Web.  doi:10.1016/j.ccr.2016.07.005.

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                    Bhattacharya, Papri, Prokopchuk, Demyan E., & Mock, Michael T. Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia.  Netherlands.  https://doi.org/10.1016/j.ccr.2016.07.005

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                    Bhattacharya, Papri, Prokopchuk, Demyan E., and Mock, Michael T. Wed .  
"Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia".  Netherlands.  https://doi.org/10.1016/j.ccr.2016.07.005.

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@article{osti_1397523,

  title        = {Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia},

  author       = {Bhattacharya, Papri and Prokopchuk, Demyan E. and Mock, Michael T.},

  abstractNote = {},

  doi          = {10.1016/j.ccr.2016.07.005},

  journal      = {Coordination Chemistry Reviews},

  number       = C,

  volume       = 334,

  place        = {Netherlands},

  year         = {Wed Mar 01 00:00:00 EST 2017},

  month        = {Wed Mar 01 00:00:00 EST 2017}

}

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Exploring the role of pendant amines in transition metal complexes for the reduction of N2 to hydrazine and ammonia

Journal Article Bhattacharya, Papri ; Prokopchuk, Demyan E. ; Mock, Michael T. - Coordination Chemistry Reviews

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We present the results of a comprehensive theoretical investigation of the role of pendant amine ligands in the oxidation of H2 and formation of H2 by [Ni(P2RN2R’)2]2+ electrocatalysts (where P2RN2R’ is the 1,5-R’-3,7-R derivative of 1,5-diaza-3,7-diphosphacyclooctane with R and R’ are aryl or alkyl groups). We focus our analysis on the thermolchemical part of the catalytic cycle, as it is known to be rate determining for both H2 oxidation and production. We find that the presence of pendant amine functional groups greatly facilitates the heterolytic H2 bond cleavage resulting in a protonated amine functional group and a Ni hydride. Onlymore »« less
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