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• W3045203492 abstract "The ground and lowest singlet excited state geometries of selected ( para-C 5 H 4 X)Ir(PH 3 ) 3 iridabenzene complexes ( para-substituent = NH 2 , OMe, Me, H, F, Cl, CCl 3 , CF 3 , NO 2 ) are optimized using the MPW1PW91 procedure employing the LanL2DZ(Ir) and 6-311G(d, p) (C, H, N, O, P, F, Cl, P) basis sets. The excited state is generated using the time-dependent density function method. The effects of electron-donating groups and electron-withdrawing groups on the energy, atomization energy, rotational constants, and frontier orbital energies in the first singlet excited state (S 1 ) of iridabenzene are investigated and compared to those of the ground state (S 0 ). The Ir–C and Ir–P bonds in the studied molecules are analyzed by electron localization function and localized-orbital locator methods. The correlations between the Ir-C and Ir–P bond distances, electron localization function, and localized-orbital locator values Hammett constants (σ p ) and dual parameters (σ I and σ R ) are given for the two studied states. The para-delocalization index is used for investigation of the aromaticity of the studied complexes." @default.
• W3045203492 created "2020-07-29" @default.
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• W3045203492 date "2020-07-21" @default.
• W3045203492 modified "2023-09-23" @default.
• W3045203492 title "Substituent effects on the structure and properties of (<i>para</i>-C₅H₄X)Ir(PH₃)₃ complexes in the ground state (S₀) and first singlet excited state (S₁): DFT and TD-DFT investigations" @default.
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• W3045203492 doi "https://doi.org/10.1177/1747519820942864" @default.
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