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• W2955673511 abstract "Abstract To reach for novel triplet silylenes, para ‐ and meta ‐R‐1,1‐diphenyldisilavinylidenes with various electron donating and withdrawing groups (EDGs and EWGs, respectively) are compared and contrasted using the B3LYP/6‐311++g** method, where para silylenes consist of 1 H , , 3 OH , , 5 F , 6 Cl , , 8 CHO , , and , whereas their meta isomers are , 3′ OH , , 5′ F , 6′ Cl , , 8′ CHO , , and . The overall trend for triplet tendency of the latter group based on their singlet‐triplet energy gap (ΔE s‐t ) is 3 ′ OH > > 1 H > > > 8 ′ CHO > 5 ′ F > 6 ′ Cl > > while that for the former, para series is > > 3 OH > > 5 F > 6 Cl > 1 H > > 8 CHO > . Plotting disilavinylidenes ΔE s‐t , against their corresponding Hammett substituent constants (σ p or σ m ) shows rather significant ρ factors of −2.07 and −1.42 with good correlations of R 2 = 0.98 and 0.63, respectively. The negative sign of the ρ indicates that the more EDGs have higher impacts on stabilizing or reaching for the triplet ground states, displaying and as two silylenes with triplet ground states. The EWGs increase electrophilicity ( ω ) making (7.62 eV) the most electrophilic. In contrast, EDGs increase nucleophilicity ( N ) showing (5.03 eV) as the most nucleophilic silylene. Moreover, shows the highest proton affinity (PA = 388.13 kcal/mol), chemical potential ( μ = −3.67 eV), energy of HOMO (E HOMO = −4.46 eV), dipole moment (5.44 debye), and the lowest band gap (ΔE H‐L = −1.59 eV), and electrophilicity ( ω = 4.24 eV), with the lowest NBO charge on divalent Si atom (+0.129) among the scrutinized species." @default.
• W2955673511 created "2019-07-12" @default.
• W2955673511 creator A5016168815 @default.
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• W2955673511 date "2019-06-25" @default.
• W2955673511 modified "2023-10-16" @default.
• W2955673511 title "Toward triplet disilavinylidenes: A Hammett electronic survey for substituent effects on singlet‐triplet energy gaps of silylenes by DFT" @default.
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• W2955673511 doi "https://doi.org/10.1002/poc.3988" @default.
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