Theoretical studies on the structures and isomerization of methylene lithium‐chlorosilylenoid H2CSiLiCl

Feng, Shengyu; Feng, Dacheng; Li, Meijiang; Zhou, Yufang

doi:10.1002/qua.10149

Cited by 7 publications

(2 citation statements)

References 18 publications

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“…Clark et al [3] have carried out the first theoretical study on the simplest silylenoid H 2 SiLiF, and then many silylenoids such as H 2 SiMX (M = Li, Na, K; X = F, Cl, Br), and R 2 SiLiF (R = CH 3 , CH 2 CH 3 ) [4][5][6][7][8][9][10][11] have been systematically investigated. The unsaturated [12,13] and cyclic silylenoids have also been well studied theoretically. In 1995, Tamao et al [14] experimentally detected the existence of silylenoid Ph 2 SiLi(OBu-t) for the first time.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies on the pentacoordinate silylenoid PhCH2(NH2)CH3SiLiF

Feng

2009

Struct Chem

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The structures of pentacoordinate silylenoid PhCH 2 (NH 2 )CH 3 SiLiF were studied by density functional theory at the B3LYP/6-31G(d) level. Three equilibrium structures, the three-membered ring (1), the p-complex (2), and the r-complex (3) structures, were located. Their energies are in the order of 2 [ 1 [ 3 both in vacuum and in THF. To exploit the stability of PhCH 2 (NH 2 )CH 3 SiLiF, the insertion reactions of 1 and PhCH 2 (NH 2 )CH 3 Si into C-F have been investigated, respectively. The results show that the insertion of PhCH 2 (NH 2 )CH 3 Si is more favorable. To probe the influence of amine-coordination to the stability of PhCH 2 (NH 2 )CH 3 SiLiF, the insertion reaction of PhCH 3 CH 3 SiLiF was also investigated. The calculations indicate that the insertion of PhCH 3 CH 3 SiLiF is more favorable than that of 1. So the N atom plays an important role on the stability of silylenoid PhCH 2 (NH 2 )CH 3 SiLiF.

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Section: Introductionmentioning

confidence: 99%

Theoretical studies on the pentacoordinate silylenoid PhCH2(NH2)CH3SiLiF

Feng

2009

Struct Chem

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“…Clark et al [5] have carried out the first theoretical study on the simplest silylenoid H 2 SiLiF, and then many different types of silylenoids have been systematically investigated [6][7][8]. The unsaturated silylenoids have also been studied well [9,10].…”

Section: Introductionmentioning

confidence: 99%

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

Yildiz

Azizoğlu

2017

J. Mex. Chem. Soc.

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The isomeric structures, energies, and properties of the substituted silacyclopropylidenoids, SiC2H3RLiBr (R= –H, –CH3, –SiH3, –CN, –OH, –NH2), were studied by ab initio calculations at the MP2/6-311+G(d,p) level of theory. The calculations indicate that each of SiC2H3RLiBrs for R= –H, –CH3, –SiH3, –CN, –OH, –NH2 has three stationary structures: silacyclopropylidenoid (S), tetrahedral (T1 or T2), and inverted (I). The conductor–like polarizable continuum model (CPCM) using various solvents (dimethyl sulfoxide (ε = 46.7), acetone (ε = 21.0), tetrahydrofuran (ε = 7.5), and diethyl ether (ε = 4.3)) has been applied to compute single point energies for title molecules. In addition, the molecular electrostatic potential maps, natural bond orbitals, and the frontier molecular orbitals of substituted silacyclopropylidenoids were calculated.

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Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF

et al. 2014

J Mol Model

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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.

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Theoretical studies on the structures and isomerization of methylene lithium‐chlorosilylenoid H₂CSiLiCl

Cited by 7 publications

References 18 publications

Theoretical studies on the pentacoordinate silylenoid PhCH2(NH2)CH3SiLiF

Theoretical studies on the pentacoordinate silylenoid PhCH2(NH2)CH3SiLiF

Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF

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