TITLE

Theoretical study of N4X (X = O, S, Se) systems

AUTHOR(S)
Li Cheng; Win Cao
PUB. DATE
October 2007
SOURCE
Journal of Molecular Modeling;Oct2007, Vol. 13 Issue 10, p1073
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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.
ACCESSION #
26418235

 

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