Ab initio study of the mechanism of the formation of a bisheterocyclic compound containing Si and Ge by reaction of germylene silylene (H2Ge=Si:) and ethene

Lü, Xin; Han, Junfeng; Lian, Zhenxia; Li, Yongqing

doi:10.2298/jsc100921124l

Cited by 2 publications

(1 citation statement)

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“…However, few studies have been done on the addition reactions of germylenoid. Only the addition reactions of some germylenoid with ethylene [13][14][15][16][26][27][28][29][30][31] and formaldehyde [32] have been reported in the literature. Recently, we have calculated the addition reaction of H2GeLiCl with acetone and found that the product is a heterocyclic germanium compound, which provides new inspiration for the synthesis of new germanium-containing compounds.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone

Zhang

Yan

2021

Turk J Chem

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In this work, theoretical calculations were performed on the addition reaction of the germylenoid H2GeLiCl with acetone. The DFT M06-2X method was used to optimize the geometries of the whole stationary points on the potential energy surfaces and the QCISD method to calculate the single-point energy. The results reveal that the addition reaction of H2GeLiCl with acetone firstly generates an oxagermacyclopropane c-H2GeOC(CH3)2 and then c-H2GeOC(CH3)2 further reacts with acetone along two possible pathways, pathway I and pathway II, in which the 2,4-dioxagermolane is formed at the end of pathway I and 2,5-dioxagermolane is formed at the end of pathway II, respectively. According to the calculated barrier heights, we can deduce that the pathway I is more favorable than pathway II. The computational results suggest that this reaction model can provide new inspiration for the synthesis of heterocyclic germanium compounds.

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Section: Introductionmentioning

confidence: 99%

Theoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone

Zhang

Yan

2021

Turk J Chem

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Structure-activity relationships of 3-substituted-5,5- diphenylhydantoins as potential antiproliferative and antimicrobial agents

Trišović¹,

Božić²,

Obradović

et al. 2011

JSCS

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A series of twelve 3-substituted-5,5-diphenylhydantoins was synthesized, including some whose anticonvulsant activities have already been reported in the literature. Their antiproliferative activities against HCT-116 human colon carcinoma cells were evaluated to determine structure-activity relationships. Almost all of the compounds exhibited statistically significant antiproliferative effects at a concentration of 100 μM, while the derivative bearing a benzyl group was active even at lower concentrations. Moreover, their in vitro antibacterial activities against Escherichia coli ATCC 25922, Staphylococcus aureus ATCC 25923 and clinical isolates of Escherichia coli, Proteus mirabilis, Pseudomonas aeruginosa, Enterococcus faecalis and Staphylococcus aureus were evaluated. Only the 3-iso-propyl and 3-benzyl derivatives showed weak antibacterial activities against the Gram-positive bacterium E. faecalis and the Gram-negative bacteria E. coli ATCC 25922 and E. coli

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Ab initio study of the mechanism of the formation of a bisheterocyclic compound containing Si and Ge by reaction of germylene silylene (H2Ge=Si:) and ethene

Abstract: The mechanism of the cycloaddition reaction between singlet state germylene silylene (H2Ge=Si:) and ethene was investigated by the CCSD(T)//MP2/6-31

Cited by 2 publications

References 6 publications

Theoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone

Theoretical investigation on the addition reaction of the germylenoid H2GeLiCl with acetone

Structure-activity relationships of 3-substituted-5,5- diphenylhydantoins as potential antiproliferative and antimicrobial agents

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