引用本文:
李文佐, 宫宝安, 程建波. 不饱和类硅烯H2C=SiNaF的DFT研究[J]. 物理化学学报,
2006, 22(06): 653-656.
doi:
10.1016/S1872-1508(06)60024-7
Citation: LI Wen-Zuo, NG Bao-An, CHENG Jian-Bo. DFT Study on the Unsaturated Silylenoid H2C=SiNaF[J]. Acta Physico-Chimica Sinica, 2006, 22(06): 653-656. doi: 10.1016/S1872-1508(06)60024-7
Citation: LI Wen-Zuo, NG Bao-An, CHENG Jian-Bo. DFT Study on the Unsaturated Silylenoid H2C=SiNaF[J]. Acta Physico-Chimica Sinica, 2006, 22(06): 653-656. doi: 10.1016/S1872-1508(06)60024-7
不饱和类硅烯H2C=SiNaF的DFT研究
摘要:
用密度泛函理论方法, 在B3LYP/6-31+G(d, p)水平上研究了不饱和类硅烯H2C=SiNaF的结构. 结果表明, 不饱和类硅烯H2C=SiNaF共有四种平衡构型, 其中非平面的p-配合物型构型能量最低, 是不饱和类硅烯H2C=SiNaF存在的主要构型. 对平衡构型间异构化反应的过渡态进行了计算, 求得了转化势垒. 计算预言了最稳定构型的振动频率和红外强度.
English
DFT Study on the Unsaturated Silylenoid H2C=SiNaF
Abstract:
The unsaturated silylenoid H2C=SiNaF was studied by using the DFT B3LYP method in conjunction with the 6-31+G(d, p) basis set. Geometry optimization calculations indicate that H2C=SiNaF has four equilibrium configurations, in which the p-complex has the lowest energy and is the most stable structure. Three transition states for isomerization reactions of H2C=SiNaF are located and the energy barriers are calculated. For the most stable one, vibrational frequencies and infrared intensities have been predicted.
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