Does silicon prefer to form conjugated bonds with carbon in the C6SiH8+ system?

被引:0
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作者
Murthy, Srihari [1 ]
机构
[1] Sri Venkateswara Coll Engn, Pennalur 602117, Irungattukotai, India
关键词
Theoretical chemistry; Organosilicon chemisty; Density functional calculations; Quantum chemistry; p-Silaphenylmethane cation; Phenylsilane; Gas phase ion chemistry; CHEMISTRY; PHENYLSILANE; CATIONS;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Quantum chemical calculations based on geometry optimization using density functional theory at the B3LYP/6-31G* level are used to determine the relative stabilities of neutral and cationic C6SiH8 species, namely, the p-silaphenylmethane, phenylsilane and the silacycloheptatriene species. It is found that for the cations, silicon substitution in the phenyl ring leads to increased stability, thereby, causing the p-silaphenylmethane cation to be more stable than the phenylsilane cation by about 11 kcal mol(-1). However, the situation is reversed in the case of the neutrals. The silacycloheptatriene species is the least stable of the three, both in neutral and cationic form.
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页码:179 / 180
页数:2
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