Structure and bonding analysis of dimethylgallyl complexes of cobalt, rhodium and iridium [Me(PMe₃)₂(Me₃GaCl)M(GaMe₂)] (M?=?Co, Rh, Ir) and [Me(PMe₃)₂ClIr(GaMe₂)]: A theoretica

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• 作者：Krishna K. Pandey ; ^{kkpandey.schem@dauniv.ac.in} ; ^{k_k_pandey3@rediffmail.com}
• 关键词：Dimethylgallyl ; Structure ; Bonding ; Cobalt ; Rhodium ; Iridium
• 刊名：Journal of Organometallic Chemistry
• 出版年：2012
• 出版时间：1 July, 2012
• 年：2012
• 卷：710
• 期：Complete
• 页码：6-11
• 全文大小：376 K

文摘

Electronic, molecular structures and bonding analysis of the terminal neutral dimethylgallyl complexes of cobalt, rhodium and iridium [Me(PMe₃)₂(Me₃GaCl)M(GaMe₂)] (M?=?Co, Rh, Ir) and [Me(PMe₃)₂ClIr(GaMe₂)] were investigated at the DFT/BP86/TZ2P/ZORA level of theory. The calculated geometry of?dimethylgallyl iridium complex [Me(PMe₃)₂(Me₃GaCl)M(GaMe₂)] is in excellent agreement with structurally characterized iridium complex. Mayer bond order of the optimized structures shows that the?M-Ga?bonds in these complexes are essentially M-Ga single bond, which is also supported by the performed energy decomposition analysis. The orbital interactions between the metal and gallium arise mainly from M?¡û?GaMe₂ ¦Ò donation. In all complexes, the ¦Ð-bonding contribution is relatively smaller. The absolute values of the ¦¤E_Pauli, ¦¤E_int and ¦¤E_elstat contributions to the M-Ga bonds increase according to M?=?Co?<?Rh?<?Ir.