Influence of the Mechanism of the Initial Stages of the Ligand Decomposition on the Initiating Ability of Cobalt(III) Ammine Tetrazolate Complexes

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Influence of the Mechanism of the Initial Stages of the Ligand Decomposition on the Initiating Ability of Cobalt(III) Ammine Tetrazolate Complexes. / Ilyushin, M. A.; Shugalei, I. V.; Tverjanovich, A. S.; Smirnov, A. V.

In: Russian Journal of General Chemistry, Vol. 90, No. 4, 01.04.2020, p. 640-647.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{463348bc2a3f434ebb6c16a2c887b446,

title = "Influence of the Mechanism of the Initial Stages of the Ligand Decomposition on the Initiating Ability of Cobalt(III) Ammine Tetrazolate Complexes",

abstract = "Abstract: The results of quantum chemical calculations for isolated molecules of pentaammine-(5-cyano-2H-tetrazolato-N2)cobalt(III) perchlorate, pentaammine-(5-nitrotetrazolato-N2)cobalt(III) perchlorate, tetraammine-cis-bis(5-nitro-2H-tetrazolato-N2)cobalt(III) perchlorate, and tetraammine-cis-bis(1-methyl-5-aminotetrazolo-N3,N4)cobalt(III) perchlorate, as well as of the products of their possible initial decomposition stage were presented. The energetics and pathways of such reactions were determined. For the first time with the use of quantum chemical calculations it was shown that the decomposition of cobalt amminates can start with destruction of the tetrazole ligand and elimination of molecular nitrogen, rather than with dissociation of the coordinated ammonia molecule from the inner sphere of the cobalt(III) complex. The activation and dissociation energies of these processes were determined.",

keywords = "ammine tetrazolate complexes, decomposition, initiating ability, quantum chemical calculation",

author = "Ilyushin, {M. A.} and Shugalei, {I. V.} and Tverjanovich, {A. S.} and Smirnov, {A. V.}",

note = "Funding Information: This study was financially supported by the Russian Foundation for Basic Research (project nos. 16-29-01056-ofi_m, 17-03-00566). Publisher Copyright: {\textcopyright} 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

year = "2020",

month = apr,

day = "1",

doi = "10.1134/S1070363220040131",

language = "English",

volume = "90",

pages = "640--647",

journal = "Russian Journal of General Chemistry",

issn = "1070-3632",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "4",

}

RIS

TY - JOUR

T1 - Influence of the Mechanism of the Initial Stages of the Ligand Decomposition on the Initiating Ability of Cobalt(III) Ammine Tetrazolate Complexes

AU - Ilyushin, M. A.

AU - Shugalei, I. V.

AU - Tverjanovich, A. S.

AU - Smirnov, A. V.

N1 - Funding Information: This study was financially supported by the Russian Foundation for Basic Research (project nos. 16-29-01056-ofi_m, 17-03-00566). Publisher Copyright: © 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/4/1

Y1 - 2020/4/1

N2 - Abstract: The results of quantum chemical calculations for isolated molecules of pentaammine-(5-cyano-2H-tetrazolato-N2)cobalt(III) perchlorate, pentaammine-(5-nitrotetrazolato-N2)cobalt(III) perchlorate, tetraammine-cis-bis(5-nitro-2H-tetrazolato-N2)cobalt(III) perchlorate, and tetraammine-cis-bis(1-methyl-5-aminotetrazolo-N3,N4)cobalt(III) perchlorate, as well as of the products of their possible initial decomposition stage were presented. The energetics and pathways of such reactions were determined. For the first time with the use of quantum chemical calculations it was shown that the decomposition of cobalt amminates can start with destruction of the tetrazole ligand and elimination of molecular nitrogen, rather than with dissociation of the coordinated ammonia molecule from the inner sphere of the cobalt(III) complex. The activation and dissociation energies of these processes were determined.

AB - Abstract: The results of quantum chemical calculations for isolated molecules of pentaammine-(5-cyano-2H-tetrazolato-N2)cobalt(III) perchlorate, pentaammine-(5-nitrotetrazolato-N2)cobalt(III) perchlorate, tetraammine-cis-bis(5-nitro-2H-tetrazolato-N2)cobalt(III) perchlorate, and tetraammine-cis-bis(1-methyl-5-aminotetrazolo-N3,N4)cobalt(III) perchlorate, as well as of the products of their possible initial decomposition stage were presented. The energetics and pathways of such reactions were determined. For the first time with the use of quantum chemical calculations it was shown that the decomposition of cobalt amminates can start with destruction of the tetrazole ligand and elimination of molecular nitrogen, rather than with dissociation of the coordinated ammonia molecule from the inner sphere of the cobalt(III) complex. The activation and dissociation energies of these processes were determined.

KW - ammine tetrazolate complexes

KW - decomposition

KW - initiating ability

KW - quantum chemical calculation

UR - http://www.scopus.com/inward/record.url?scp=85087899532&partnerID=8YFLogxK

U2 - 10.1134/S1070363220040131

DO - 10.1134/S1070363220040131

M3 - Article

AN - SCOPUS:85087899532

VL - 90

SP - 640

EP - 647

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 4

ER -

ID: 70656269