title: Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF.
abstract: The structures of unsaturated silylenoid HP=SiLiF were studied by density functional theory at the B3LYP/6-311+G(d,P) level. Four equilibrium structures, the three-membered ring (1), the four-membered ring (2), the "classical" silane (3), and the linear (4) structures, were located. Their energies are in the order of 4 > 3 > 1 > 2. To exploit the stability of HP=SiLiF, the insertions reaction of 2 and HP=Si into C-Cl have been investigated, respectively. The results show that the insertion of HP=Si is more favorable. To compare with the saturated silylenoid, the insertion reaction of H2SiLiF was also investigated. The calculations indicate that the insertion of HP=SiLiF (2) is more favorable. The unsaturated siylenoid HP=SiLiF has similar reaction characters to saturated silylenoid H2SiLiF and silylene HP=Si.
authors.affiliation: Key Laboratory of Fluorine Chemistry and Chemical Materials of Shandong Province, School of Chemistry and Chemical Engineering, University of Jinan, Jinan, 250022, People's Republic of China, chm_qiyh@ujn.edu.cn.
authors.forename: Yuhua
authors.initials: Y
authors.lastname: Qi
authors.forename: Jing
authors.initials: J
authors.lastname: Ma
authors.forename: Chongjuan
authors.initials: C
authors.lastname: Xu
authors.forename: Bing
authors.initials: B
authors.lastname: Geng
authors.forename: Maoxia
authors.initials: M
authors.lastname: He
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