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《Acta Chimica Sinica》 2005-14
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DFT Investigation of Vibrational Spectra on a New Kind of Silane Compound Isomers

ZHAO, Yi-Xin CUI, Meng-Zhong TANG, Xiao-Zhen WANG, Shu-Guang* (School of Chemistry and Chemical Technology, Shanghai Jiaotong University, Shanghai 200240)  
The full-parameter geometry optimization and harmonic vibrational frequency calculations were performed on isomers of diamidodisilanes Si_2(CH_3)_2H_2N_2(C_2H_5)_4 and azocyclosilane Si_4(CH_3)_4H_4N_2(C_6H_5)_2 by means of density functional theory (DFT) at the B3LYP/6-31+G(d) level. Some of thermodynamic properties and relatively low excitation energies were also calculated. From the theoretical investigation, it is showed that there are no large differences of their IR spectra and other thermodynamic properties between conformational isomers. The differences were observable of IR spectra and other thermodynamic properties between stereo isomers. It was found that the two split peaks of experimental vibrational spectra of Si—H bonds were due to the different stereo isomers. DFT results agree well with the experimental IR spectra from mixed isomers.
【Fund】: 国家自然科学基金(No.20373014)资助项目.
【CateGory Index】: O627.41
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