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Theoretical Insights Into Structure, Electronic Properties, and Ion-pair Interactions In Organopalladium Salts [Pd(p-XC6H3CHMeNH2) (tmeda)] [BF4] AND [Pd(p-XC6H3CHMeNH2) (tmeda)] [PF6] (X = H, F, Me)By Sunil Kumar Patidar, Ravi Vishwakarma, Pankaj Kumar Bariya, Madhu Singh Singh, Sonu Sen
Abstract: The geometries of organopalladium salts [Pd(p-XC6H3CHMeNH2) (tmeda)] [BF4] and [Pd(pXC6H3CHMeNH2) (tmeda)] [PF6] (X = H, F, Me) (I-VI) have been optimized using BP86 and TPSS density functional at dispersion corrected DFT-D3(BJ) method. The optimized geometries of the salt [Pd(C6H4CHMeNH2) (tmeda)] [BF4] using TPSS functional in methanol slvent is in good agreement with available experimental data. The N1-Ha bond distances are longer than the N1-Hb bonds. The counterion strongly affects the …
Published in International Journal of Chemical Synthesis and Chemical Reactions · Vol. 9, Issue 1, 2023 · pp. 11–21 Read article →