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Theoretical Study on Intermolecular Interactions of Azidoethene Dimers(PDF)

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
2003年05期
Page:
502-508
Research Field:
Publishing date:

Info

Title:
Theoretical Study on Intermolecular Interactions of Azidoethene Dimers
Author(s):
Xiao Heming Xia Qiying Ju Xuehai
School of Chemical Engineering,NUST,Nanjing 210094
Keywords:
azidoethene dimer intermolecular interact ion ab init io natural bond orbital analysis
PACS:
O631
DOI:
-
Abstract:
T hree opt imized stable azidoethene dimers found on the potential energy surface and their electronic structures have been obtained by using ab initio method at the HF/ 6- 311 + + G* * level. The intermolecular interact ion energy is calculated w ith MP2 elect ron correlat ion correct ion, basis set superposit ion error correct ion and zero point energy correct ion. The g reatest corrected intermolecular interact ion of the dimers is - 8. 66 kJ/ mol. Natural bond orbital analysis is performed to reveal the origin of the interaction. Charge transfer between two subsystems is small. Based on the statistical thermodynamic method, the changes of thermodynamic propert ies from the monomer to dimer w ith the temperature ranging from 273. 15 to 700. 00 K have been obtained. T hese provide a pioneer model and basic data for theoretical study on intermolecular interaction of organic azides energet ic compound.

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Last Update: 2013-03-17