An isomeric study of N5+ , N5 , and N5-: a Gaussian-3 investigation

Xin Wang; Hai-Rong Hu; Anmin Tian; N. B. Wong; Siu-Hung Chien; Wai-Kee Li

doi:10.1016/S0009-2614(00)01071-X

An isomeric study of N₅⁺ , N₅ , and N₅^-: a Gaussian-3 investigation

Xin Wang
, Hai-Rong Hu
, Anmin Tian
, N. B. Wong
, Siu-Hung Chien
, Wai-Kee Li

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

59 Citations (Scopus)

Abstract

An isomeric study for N₅,N₅⁺, and N₅^- has been carried out using the Gaussian-3 (G3) method. At the MP2(FU)/6-31G(d) level, six N₅, five N₅⁺, and four N₅^- isomers are identified. Of these 15 species, 12 of them have not been reported previously. The most stable N₅ isomer is a weak N₂N₃ complex with C_2v symmetry, while the most stable N₅^- isomer is also a weak N₂N₃^- complex with the same symmetry. The most stable species for N₅⁺ has an open-chain structure with C_2v symmetry, which has been synthesized and characterized spectroscopically. Natural bond orbital (NBO) analysis suggests that the stability of this cation is enhanced by hyperconjugation. © 2000 Elsevier Science B.V.

Original language	English
Pages (from-to)	483-489
Journal	Chemical Physics Letters
Volume	329
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)01071-X
Publication status	Published - 27 Oct 2000

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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 a Strategic Grant (account no. 7000939). WKL acknowledges the support of a Direct Grant (account No. 2060146) from the Chinese University of Hong Kong.

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abstract = "An isomeric study for N5,N5+, and N5- has been carried out using the Gaussian-3 (G3) method. At the MP2(FU)/6-31G(d) level, six N5, five N5+, and four N5- isomers are identified. Of these 15 species, 12 of them have not been reported previously. The most stable N5 isomer is a weak N2N3 complex with C2v symmetry, while the most stable N5- isomer is also a weak N2N3- complex with the same symmetry. The most stable species for N5+ has an open-chain structure with C2v symmetry, which has been synthesized and characterized spectroscopically. Natural bond orbital (NBO) analysis suggests that the stability of this cation is enhanced by hyperconjugation. {\textcopyright} 2000 Elsevier Science B.V.",

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T2 - a Gaussian-3 investigation

AU - Wang, Xin

AU - Hu, Hai-Rong

AU - Tian, Anmin

AU - Wong, N. B.

AU - Chien, Siu-Hung

AU - Li, Wai-Kee

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AB - An isomeric study for N5,N5+, and N5- has been carried out using the Gaussian-3 (G3) method. At the MP2(FU)/6-31G(d) level, six N5, five N5+, and four N5- isomers are identified. Of these 15 species, 12 of them have not been reported previously. The most stable N5 isomer is a weak N2N3 complex with C2v symmetry, while the most stable N5- isomer is also a weak N2N3- complex with the same symmetry. The most stable species for N5+ has an open-chain structure with C2v symmetry, which has been synthesized and characterized spectroscopically. Natural bond orbital (NBO) analysis suggests that the stability of this cation is enhanced by hyperconjugation. © 2000 Elsevier Science B.V.

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DO - 10.1016/S0009-2614(00)01071-X

M3 - RGC 21 - Publication in refereed journal

SN - 0009-2614

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SP - 483

EP - 489

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -