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• W2005135574 endingPage "185" @default.
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• W2005135574 abstract "The geometric structures of monosilacyclobutane, 1,3-disilacyclobutane, and their methyl substituted derivatives have been systematically studied using ab initio calculations with MP2/6-311++G(d,p) to understand the substituent effect. It has been shown that both endocyclic replacement of C atoms by Si and exocyclic methyl substitution on Si atom(s) reduce the extent to which the four-membered ring is puckered. Study of the puckering potential function shows that the barrier heights to planarity are much smaller in 1,3-disilacyclobutane molecules and they tend to decrease with methyl substitution on Si atom(s). The electronic excitation energies covering 6.18–9.35 eV and 5.73–8.90 eV, respectively, for methyl-substituted monsilacyclobutane and 1,3-disilacyclobutane molecules have been calculated using TD-DFT with B3LYP/6-311++G(3df,p). The first absorption band appears in the deep to far UV region, e.g., 190.8 nm for parent silacyclobutane and 216.4 nm for 1,1,3,3-tetramethyl-1,3-silacyclobutane. It is found that the exocyclic methyl substitution on Si atom(s) gives rise to a red shift in the first absorption band resulted from the decrease in the energy gap between the LUMO and HOMO orbitals." @default.
• W2005135574 created "2016-06-24" @default.
• W2005135574 creator A5043140687 @default.
• W2005135574 creator A5067397325 @default.
• W2005135574 date "2011-05-01" @default.
• W2005135574 modified "2023-10-14" @default.
• W2005135574 title "On the geometric structure, puckering potential and electronic transitions of monosilacyclobutanes and disilacyclobutanes – A theoretical study" @default.
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• W2005135574 doi "https://doi.org/10.1016/j.jms.2011.03.019" @default.
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