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Theoretical study of the interaction between CFCl3 and SO2
FangWang * #
Jiangnan University
*Correspondence author
#Submitted by
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Funding: none
Opened online: 7 January 2009
Accepted by: none
Citation: FangWang.Theoretical study of the interaction between CFCl3 and SO2[OL]. [ 7 January 2009] http://en.paper.edu.cn/en_releasepaper/content/27405
 
 
Ab initio calculations have been performed on a complex of CFCl3 with SO2. Ten stable configurations are found with no imaginary frequencies using the Møller–Plesset second-order perturbation (MP2) method. In the seven configurations, CFCl3 with SO2 connect by three non-covalent bonds, such as Cl•••O, F•••O, Cl•••S or F•••S, in the one configuration, they connect by two Cl•••S non-covalent bonds, and the other two configurations contain only one non-covalent bond. The NBO analysis has revealed that the n(Cl) → σ*(S–O) interaction gives the strongest stabilization to these complexes and the charge transfer is not main factor in the weak intermolecular interactions in these complexes. The atoms in molecules theory (AIM) has been used to analyze the nature of the interaction. The results of theoretical calculation indicate that there is the weak interaction between CFCl3 and SO2 compounds as well as Cl•••O and Cl•••S interactions occupy bigger proportion for the system. The interactions seem to be very significant as a driving force influencing the arrangement of molecules.
Keywords:CFCl3;SO2;Ab initio methods;NBO; AIM
 
 
 

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