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- W2264611596 abstract "With the aim of recognizing the steric effects on the silylenic R2C6H6Si structures, DFT calculations are carried out on 8 structures of R2C6H6Si (where R is hydrogen (H), methyl (Me), isopropyl (i-pro), and tert-butyl (tert-Bu)). These species are at either triplet (t) or singlet (s) states. Singlet–triplet energy separations (∆Gt-s) and relative energies for the above structures are acquired at B3LYP/631G** levels of theory. The ∆Gt–s of R2C6H6Si was increased in the order (in kcal/mol): H (23.73) > i-Pr (20.56) > Me (20.32) > t-Bu (15.92).all singlet states of R2C6H6Si, are more stable than their corresponding triplet states. linear correlations are encountered between the LUMO–HOMO energy gaps of the singlet(stable) states of R2C6H6Si compounds, and their corresponding singlet–triplet energy separations are calculated at B3LYP/6-311++G∗∗ level of theory. Other geometrical parameters such as bond angles, dihedral angles, bond lengths, NBO charge at atoms, dipole moments (D), (HOMO), (LUMO), chemical hardness (η), chemical potential (μ), electrophilicity (ω) and the maximum amount of electronic charge, ∆Nmax were calculated and discussed." @default.
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- W2264611596 date "2015-04-01" @default.
- W2264611596 modified "2023-09-24" @default.
- W2264611596 title "STERIC EFFECTS ON THE SINGLET–TRIPLET ENERGY GAPS OF SEVEN MEMBERED RING SILYLENES, R2C6H6SI" @default.
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