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Theoretical Chemistry Accounts, volume 110, issue 1, pages 10-18

A kinetic stability study of M N 5 ( M =Li, Na, K, and Rb)

Jun-fang Zhao ¹

Nan Li ¹

QIAN-SHU LI ¹

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The School of Chemical Engineering and Materials Science, Beijing Institute of Technology, Beijing , China |

Publication type: Journal Article

Publication date: 2003-08-01

Springer Nature

Journal: Theoretical Chemistry Accounts

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Impact factor: 1.7

ISSN: 1432881X, 14322234

DOI: 10.1007/s00214-003-0440-8

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Physical and Theoretical Chemistry

Abstract

A structure and kinetic stability study on some complexes with the general formula MN5, where M are the alkali-metal atoms, Li, Na, K, and Rb, has been carried by using hybrid density functional methods. Complex B (C 2v ) with two points of attachment to the N5 ring is the most energetically favored for all metals considered here. Pyramidal structures A (C 5v ) are kinetically unstable and they rapidly rearrange to the most stable planar structures B. At the QCISD(T)/6-311 + G*//B3LYP/6-311 + G* + ZPE (B3LYP/6-311 + G*) level, the decomposition barrier heights of LiN5-B, NaN5–B, KN5-B, and RbN5-B are predicted to be 19.9, 22.0, 22.5, and 23.0 kcal/mol, respectively. In addition, the rate constants of the decomposition reaction MN5-B → MN3 + N2 (M + Li, Na, K, and Rb) are also predicted using conventional transition state theory and canonical variational transition state theory, respectively.

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Structural Chemistry	Structural Chemistry, 3, 11.54% Structural Chemistry 3 publications, 11.54%
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RSC Advances	RSC Advances, 2, 7.69% RSC Advances 2 publications, 7.69%
Canadian Journal of Chemistry	Canadian Journal of Chemistry, 1, 3.85% Canadian Journal of Chemistry 1 publication, 3.85%
Journal of Theoretical and Computational Chemistry	Journal of Theoretical and Computational Chemistry, 1, 3.85% Journal of Theoretical and Computational Chemistry 1 publication, 3.85%
Chemical Papers	Chemical Papers, 1, 3.85% Chemical Papers 1 publication, 3.85%
Journal of Molecular Modeling	Journal of Molecular Modeling, 1, 3.85% Journal of Molecular Modeling 1 publication, 3.85%
Chemical Engineering Journal	Chemical Engineering Journal, 1, 3.85% Chemical Engineering Journal 1 publication, 3.85%
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Journal of Organometallic Chemistry	Journal of Organometallic Chemistry, 1, 3.85% Journal of Organometallic Chemistry 1 publication, 3.85%
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Bulletin of the Korean Chemical Society	Bulletin of the Korean Chemical Society, 1, 3.85% Bulletin of the Korean Chemical Society 1 publication, 3.85%
Journal of the Chinese Chemical Society	Journal of the Chinese Chemical Society, 1, 3.85% Journal of the Chinese Chemical Society 1 publication, 3.85%
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Citations by publishers

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Springer Nature	Springer Nature, 5, 19.23% Springer Nature 5 publications, 19.23%
Wiley	Wiley, 5, 19.23% Wiley 5 publications, 19.23%
American Chemical Society (ACS)	American Chemical Society (ACS), 5, 19.23% American Chemical Society (ACS) 5 publications, 19.23%
Elsevier	Elsevier, 3, 11.54% Elsevier 3 publications, 11.54%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 3, 11.54% Royal Society of Chemistry (RSC) 3 publications, 11.54%
Canadian Science Publishing	Canadian Science Publishing, 1, 3.85% Canadian Science Publishing 1 publication, 3.85%
World Scientific	World Scientific, 1, 3.85% World Scientific 1 publication, 3.85%
Taylor & Francis	Taylor & Francis, 1, 3.85% Taylor & Francis 1 publication, 3.85%
Trans Tech Publications	Trans Tech Publications, 1, 3.85% Trans Tech Publications 1 publication, 3.85%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 3.85% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 3.85%
	1 2 3 4 5

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Zhao J., Li N., LI Q. A kinetic stability study of M N 5 ( M =Li, Na, K, and Rb) // Theoretical Chemistry Accounts. 2003. Vol. 110. No. 1. pp. 10-18.

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Zhao J., Li N., LI Q. A kinetic stability study of M N 5 ( M =Li, Na, K, and Rb) // Theoretical Chemistry Accounts. 2003. Vol. 110. No. 1. pp. 10-18.

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RIS Copy

TY - JOUR

DO - 10.1007/s00214-003-0440-8

UR - https://doi.org/10.1007/s00214-003-0440-8

TI - A kinetic stability study of M N 5 ( M =Li, Na, K, and Rb)

T2 - Theoretical Chemistry Accounts

AU - Zhao, Jun-fang

AU - Li, Nan

AU - LI, QIAN-SHU

PY - 2003

DA - 2003/08/01 00:00:00

PB - Springer Nature

SP - 10-18

IS - 1

VL - 110

SN - 1432-881X

SN - 1432-2234

ER -

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BibTex Copy

@article{2003_Zhao,

author = {Jun-fang Zhao and Nan Li and QIAN-SHU LI},

title = {A kinetic stability study of M N 5 ( M =Li, Na, K, and Rb)},

journal = {Theoretical Chemistry Accounts},

year = {2003},

volume = {110},

publisher = {Springer Nature},

month = {aug},

url = {https://doi.org/10.1007/s00214-003-0440-8},

number = {1},

pages = {10--18},

doi = {10.1007/s00214-003-0440-8}

}

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Zhao, Jun-fang, et al. “A kinetic stability study of M N 5 ( M =Li, Na, K, and Rb).” Theoretical Chemistry Accounts, vol. 110, no. 1, Aug. 2003, pp. 10-18. https://doi.org/10.1007/s00214-003-0440-8.

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Springer Nature

Journal

Theoretical Chemistry Accounts

Quartile SCImago

Quartile WOS

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1.7

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1432881X (Print)
14322234 (Electronic)