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Theoretical study on structures and stabilities of N 4 X (X = O, S, Se, Te) series
Author(s) -
Guohua Zhang,
Yongfang Zhao,
Fengyou Hao,
Pingxia Zhang,
Xiudan Song
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21796
Subject(s) - isomerization , chemistry , singlet state , dissociation (chemistry) , ab initio , basis set , transition state , molecule , density functional theory , crystallography , computational chemistry , ring (chemistry) , ab initio quantum chemistry methods , series (stratigraphy) , quantum chemical , quantum chemistry , crystal structure , physics , atomic physics , excited state , organic chemistry , paleontology , biology , catalysis , supramolecular chemistry
The stable and transition structures of N 4 X (X = O, S, Se, Te) series with singlet state are optimized with the ab initio (MP2) and density functional theory (B3LYP) methods using the 6‐311+G(d) basis set. The ring isomers are found to be the global minima for N 4 O, N 4 S, N 4 Se, and the chain isomer is the minimum for N 4 Te. The stabilities are studied by evaluating the dissociation barriers with respect to dissociation. The reactants and products connected by transition structures are determined by applying the intrinsic reaction coordinate (IRC) calculations. The C 2v , C 3v and ring isomers decompose into linear NNX and N 2 molecules, however, the chain isomers decompose into cyclic N 2 X and N 2 firstly. A new possible isomerization mechanism between the cyclic and linear structures of N 2 X series is studied. The cyclic structures of N 2 X convert into linear structures easily with the very low barriers. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009