A Gaussian-3 study of N7+ and N7- isomers

C. K. Law; W. K. Li; X. Wang; A. Tian; N. B. Wong

doi:10.1016/S0166-1280(02)00411-6

A Gaussian-3 study of N₇⁺ and N₇^- isomers

C. K. Law
, W. K. Li
, X. Wang
, A. Tian
, N. B. Wong

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

15 Citations (Scopus)

Abstract

A Gaussian-3 study is carried out to investigate the isomers of N₇⁺ and N₇^-. At MP2(FU)/6-31G(d) level, four N₇⁺, and seven N₇^- isomers are identified. Of these 11 species, nine of them are reported for the first time. The most stable N₇⁺ isomer is 1⁺, it has a 'W-shape' open-chain structure with C_2v, symmetry, while the most stable N₇^- isomer is 5^-, which is a weak N₂···N₅^- complex with C₁ symmetry. Natural bond orbital analysis suggests that the stability of some of the more stable isomers is enhanced by conjugation or hyperconjugation. © 2002 Elsevier Science B.V. All rights reserved.

Original language	English
Pages (from-to)	121-131
Journal	Journal of Molecular Structure: THEOCHEM
Volume	617
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(02)00411-6
Publication status	Published - 31 Oct 2002

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

This project is supported by the National Science Foundation of China (project No. 298730029). NBW is grateful to the City University of Hong Kong for the award of Strategic Grant (account No. 7000939). The work carried out at the Chinese University of Hong Kong was supported by a grant from the Research Grants Council of the Hong Kong Special Administrative Region (Project No. CUHK 4275/00P). We also wish to thank the Computer Services Centre at the Chinese University of Hong Kong for its generous allocation of computer time on the SGI Origin 2000 High-Performance Server.

Research Keywords

G3 calculations
N7 ion isomers
Nitrogen clusters

RGC Funding Information

RGC-funded

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10.1016/S0166-1280(02)00411-6

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Cite this

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title = "A Gaussian-3 study of N7+ and N7- isomers",

abstract = "A Gaussian-3 study is carried out to investigate the isomers of N7+ and N7-. At MP2(FU)/6-31G(d) level, four N7+, and seven N7- isomers are identified. Of these 11 species, nine of them are reported for the first time. The most stable N7+ isomer is 1+, it has a 'W-shape' open-chain structure with C2v, symmetry, while the most stable N7- isomer is 5-, which is a weak N2···N5- complex with C1 symmetry. Natural bond orbital analysis suggests that the stability of some of the more stable isomers is enhanced by conjugation or hyperconjugation. {\textcopyright} 2002 Elsevier Science B.V. All rights reserved.",

keywords = "G3 calculations, N7 ion isomers, Nitrogen clusters",

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TY - JOUR

T1 - A Gaussian-3 study of N7+ and N7- isomers

AU - Law, C. K.

AU - Li, W. K.

AU - Wang, X.

AU - Tian, A.

AU - Wong, N. B.

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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Y1 - 2002/10/31

N2 - A Gaussian-3 study is carried out to investigate the isomers of N7+ and N7-. At MP2(FU)/6-31G(d) level, four N7+, and seven N7- isomers are identified. Of these 11 species, nine of them are reported for the first time. The most stable N7+ isomer is 1+, it has a 'W-shape' open-chain structure with C2v, symmetry, while the most stable N7- isomer is 5-, which is a weak N2···N5- complex with C1 symmetry. Natural bond orbital analysis suggests that the stability of some of the more stable isomers is enhanced by conjugation or hyperconjugation. © 2002 Elsevier Science B.V. All rights reserved.

AB - A Gaussian-3 study is carried out to investigate the isomers of N7+ and N7-. At MP2(FU)/6-31G(d) level, four N7+, and seven N7- isomers are identified. Of these 11 species, nine of them are reported for the first time. The most stable N7+ isomer is 1+, it has a 'W-shape' open-chain structure with C2v, symmetry, while the most stable N7- isomer is 5-, which is a weak N2···N5- complex with C1 symmetry. Natural bond orbital analysis suggests that the stability of some of the more stable isomers is enhanced by conjugation or hyperconjugation. © 2002 Elsevier Science B.V. All rights reserved.

KW - G3 calculations

KW - N7 ion isomers

KW - Nitrogen clusters

UR - https://www.scopus.com/pages/publications/0037206411

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U2 - 10.1016/S0166-1280(02)00411-6

DO - 10.1016/S0166-1280(02)00411-6

M3 - RGC 21 - Publication in refereed journal

SN - 0166-1280

VL - 617

SP - 121

EP - 131

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -