Structure and stability of new N7 isomers

X. Wang; Y. Ren; M. B. Shuai; N. B. Wong; W. K. Li; A. M. Tian

doi:10.1016/S0166-1280(00)00701-6

Structure and stability of new N₇ isomers

X. Wang
, Y. Ren
, M. B. Shuai
, N. B. Wong
, W. K. Li
, A. M. Tian

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

18 Citations (Scopus)

Abstract

Ab initio quantum mechanics methods have been used to examine isomers with low spin of N₇ cluster. In additional to the previously studied five N₇ isomers, five new structures were investigated in this paper. Their structures, energies, zero point energies, net charges were calculated at the UHF/6-31G*, UMP2/6-31G*, B3LYP/6-31G*, B3LYP/6-311+G* levels. The harmonic vibrational frequencies and their infrared intensities have been predicted with SCF, MP2 and DFT methods. Two of them [structure 2 (Cs) and 5 (Cs)] are reasonable local minima on the N₇ energy hypersurface at the all of the levels we used. The twisted open-chain N₇ (C_2v) is still the most stable in all of the twelve N₇ isomers. Based on the NBO analysis, a new nonclassical Lewis structure was suggested for the twisted open-chain N₇ (C_2v), which is helpful for understanding its special bond nature. The similar and different properties between the N₇ clusters and even-number nitrogen clusters were discussed. © 2001 Elsevier Science B.V.

Original language	English
Pages (from-to)	145-156
Journal	Journal of Molecular Structure: THEOCHEM
Volume	538
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(00)00701-6
Publication status	Published - 30 Mar 2001

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 research was supported by the National Science Foundation of China (298730029).

Research Keywords

Ab initio calculations
High energy density material (HEDM)
N7 cluster

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Cite this

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title = "Structure and stability of new N7 isomers",

abstract = "Ab initio quantum mechanics methods have been used to examine isomers with low spin of N7 cluster. In additional to the previously studied five N7 isomers, five new structures were investigated in this paper. Their structures, energies, zero point energies, net charges were calculated at the UHF/6-31G*, UMP2/6-31G*, B3LYP/6-31G*, B3LYP/6-311+G* levels. The harmonic vibrational frequencies and their infrared intensities have been predicted with SCF, MP2 and DFT methods. Two of them [structure 2 (Cs) and 5 (Cs)] are reasonable local minima on the N7 energy hypersurface at the all of the levels we used. The twisted open-chain N7 (C2v) is still the most stable in all of the twelve N7 isomers. Based on the NBO analysis, a new nonclassical Lewis structure was suggested for the twisted open-chain N7 (C2v), which is helpful for understanding its special bond nature. The similar and different properties between the N7 clusters and even-number nitrogen clusters were discussed. {\textcopyright} 2001 Elsevier Science B.V.",

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T1 - Structure and stability of new N7 isomers

AU - Wang, X.

AU - Ren, Y.

AU - Shuai, M. B.

AU - Wong, N. B.

AU - Li, W. K.

AU - Tian, A. M.

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].

PY - 2001/3/30

Y1 - 2001/3/30

N2 - Ab initio quantum mechanics methods have been used to examine isomers with low spin of N7 cluster. In additional to the previously studied five N7 isomers, five new structures were investigated in this paper. Their structures, energies, zero point energies, net charges were calculated at the UHF/6-31G*, UMP2/6-31G*, B3LYP/6-31G*, B3LYP/6-311+G* levels. The harmonic vibrational frequencies and their infrared intensities have been predicted with SCF, MP2 and DFT methods. Two of them [structure 2 (Cs) and 5 (Cs)] are reasonable local minima on the N7 energy hypersurface at the all of the levels we used. The twisted open-chain N7 (C2v) is still the most stable in all of the twelve N7 isomers. Based on the NBO analysis, a new nonclassical Lewis structure was suggested for the twisted open-chain N7 (C2v), which is helpful for understanding its special bond nature. The similar and different properties between the N7 clusters and even-number nitrogen clusters were discussed. © 2001 Elsevier Science B.V.

AB - Ab initio quantum mechanics methods have been used to examine isomers with low spin of N7 cluster. In additional to the previously studied five N7 isomers, five new structures were investigated in this paper. Their structures, energies, zero point energies, net charges were calculated at the UHF/6-31G*, UMP2/6-31G*, B3LYP/6-31G*, B3LYP/6-311+G* levels. The harmonic vibrational frequencies and their infrared intensities have been predicted with SCF, MP2 and DFT methods. Two of them [structure 2 (Cs) and 5 (Cs)] are reasonable local minima on the N7 energy hypersurface at the all of the levels we used. The twisted open-chain N7 (C2v) is still the most stable in all of the twelve N7 isomers. Based on the NBO analysis, a new nonclassical Lewis structure was suggested for the twisted open-chain N7 (C2v), which is helpful for understanding its special bond nature. The similar and different properties between the N7 clusters and even-number nitrogen clusters were discussed. © 2001 Elsevier Science B.V.

KW - Ab initio calculations

KW - High energy density material (HEDM)

KW - N7 cluster

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