Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416279 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
Abstract
Ab initio and density functional calculations were used to analyze the O3-HNCO and O3-HCNO clusters in the gas phase. Interaction of O3 with HNCO and HCNO have been investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Three isomers were found for each system in both methods. The NHâ¯O, CHâ¯O, Oâ¯O, Nâ¯O and Câ¯O interactions are predicted in the optimized structures. The atoms in molecules (AIM) theory were also applied to explain the nature of the interaction in predicted clusters.
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Authors
Abedien Zabardasti, Ali Kakanejadifard, Mozhgan Kikhaei, Mohammad Solimannejad,