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Title: Hidden complexities in the reaction of H 2 O 2 and HNO revealed by ab initio quantum chemical investigations

Abstract

Reaction of H 2O 2and HNO involves a diradical transition state with intriguing behavior and a new mechanism for isomerization of hydrogen nitryl.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1];  [1]
  1. Department of Chemistry; Indiana University; Bloomington; USA
Publication Date:
Research Org.:
Indiana Univ., Bloomington, IN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1539882
DOE Contract Number:  
SC0014443
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 43; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Beckett, Daniel, Edelmann, Marc, Raff, Jonathan D., and Raghavachari, Krishnan. Hidden complexities in the reaction of H 2 O 2 and HNO revealed by ab initio quantum chemical investigations. United States: N. p., 2017. Web. doi:10.1039/c7cp05883g.
Beckett, Daniel, Edelmann, Marc, Raff, Jonathan D., & Raghavachari, Krishnan. Hidden complexities in the reaction of H 2 O 2 and HNO revealed by ab initio quantum chemical investigations. United States. doi:10.1039/c7cp05883g.
Beckett, Daniel, Edelmann, Marc, Raff, Jonathan D., and Raghavachari, Krishnan. Sun . "Hidden complexities in the reaction of H 2 O 2 and HNO revealed by ab initio quantum chemical investigations". United States. doi:10.1039/c7cp05883g.
@article{osti_1539882,
title = {Hidden complexities in the reaction of H 2 O 2 and HNO revealed by ab initio quantum chemical investigations},
author = {Beckett, Daniel and Edelmann, Marc and Raff, Jonathan D. and Raghavachari, Krishnan},
abstractNote = {Reaction of H2O2and HNO involves a diradical transition state with intriguing behavior and a new mechanism for isomerization of hydrogen nitryl.},
doi = {10.1039/c7cp05883g},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 43,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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