|Table of Contents|

Intermolecular Interactions of Polymeric Binders and Silane Coupling Agents

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

Issue:
2009年05期
Page:
682-686
Research Field:
Publishing date:

Info

Title:
Intermolecular Interactions of Polymeric Binders and Silane Coupling Agents
Author(s):
ZHANG Yan-li12JI Guang-fu2GONG Zi-zheng3
1.Institute of High Pressure and High Temperature Physics,Southwest Jiaotong University,Chengdu 610031,China;2.Laboratory for Shock Wave and Detonation Physics Research,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China;
Keywords:
polymeric binders silane coupling agents intermolecular interaction nature bond orbital analysis
PACS:
O641.121
DOI:
-
Abstract:
Four fully optimized geometries of the mixture of polymeric binders and silane coupling agents are obtained by means of the density functional theory at the B3LYP/6-31G level.The intermolecular interaction energies are calculated with zero point energy correction and basis set superposition error correction.The largest corrected intermolecular interaction of the mixture is 24.51 kJ/mol.Atomic net charges and nature bond orbit are analysed.The charge transfer between two molecules is great.The weak hydrogen bonds are formed in H…O and F…H.These provide a useful datum for theoretical study on intermolecular interaction of polymeric binders and coupling agents in polymer bonded explosives.

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Last Update: 2012-11-19