caa a22 4500 605513015 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2753-7 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2753-7 A new exploration of the addition reaction of the silylenoid H2SiLiF with ethylene [Elektronische Daten] [Mingxia Zhang, Wenzuo Li, Qingzhong Li, Jianbo Cheng] The addition reactions of the simplest silylenoid H2SiLiF with ethylene were studied theoretically. The geometries of the stationary points along the potential energy surfaces were optimized using DFT B3LYP method with the 6-311+G(d,p) basis set, and the single point energies were calculated at QCISD/6-311++G(d,p) level of theory. The theoretical calculations demonstrated that the addition reaction of H2SiLiF and C2H4 can occur through two different pathways. One is path A via a three-membered ring transition state, the other is path B, while through a four-membered ring transition state. The calculated energy barriers of path A and path B are 58.90 and 248.08kJ∙mol−1, respectively. Therefore, pathway A is more favorable than pathway B. The solvent effect on the addition reactions were investigated using the PCM model, and the calculated results indicated that in the THF solvent, the addition reaction is much easier than that in vacuum. The present work provided a new pathway to synthesize silicon heterocyclic compounds. Springer-Verlag Berlin Heidelberg, 2015 Addition reaction nationallicence B3LYP nationallicence Ethylene nationallicence H2SiLiF nationallicence QCISD nationallicence Zhang Mingxia College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Li Wenzuo College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Li Qingzhong College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Cheng Jianbo College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-7 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2753-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2753-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Mingxia College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Li Wenzuo College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Li Qingzhong College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Cheng Jianbo College of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-7 1610-2940 21:8<1 2015 21 894