Theoretical study of N4X (X = O,S, Se) systems |
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Authors: | Li Ping Cheng Win Qian Cao |
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Affiliation: | (1) School of Chemical Engineering, Shanghai Institute of Technology, Shanghai, 200235, People’s Republic of China |
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Abstract: | A series of N4X (X = O, S, Se) compounds have been examined with ab initio and density functional theory (DFT) methods. To our knowledge, these compounds, except for the C2v ring and the C3v towerlike isomers of N4O, are first reported here. The ring structures are the most energetically favored for N4X (X = O and S) systems. For N4Se, the cagelike structure is the most energetically favored. Several decomposition and isomerization pathways for the N4X species have been investigated. The dissociation of C2v ring N4O and N4S structures via ring breaking and the barrier height are only 1.1 and −0.2 kcal mol−1 at the CCSD(T)/6-311+G*//MP2/6-311+G* level of theory. The dissociation of the cagelike N4X species is at a cost of 12.1–16.2 kcal mol−1. As for the towerlike and triangle bipyramidal isomers, their decomposition or isomerization barrier heights are all lower than 10.0 kcal mol−1. Although the CS cagelike N4S isomer has a moderate isomerization barrier (18.3–29.1 kcal mol−1), the low dissociation barrier (−1.0 kcal mol−1) indicates that it will disappear when going to the higher CCSD(T) level. Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | Ab initio Dissociation or isomerization barrier HEDMs N4X |
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