A DFT study on the effect of hydrogen bonding on the reaction of a mu-benzoquinone diruthenium complex with acetylene

作者：Yuan, Xiangai; Bi, Siwei^*; Ding, Yangjun; Liu, Lingjun; Sun, Min; Dong, Dongdong

来源：Journal of Organometallic Chemistry, 2010, 695(4): 552-557.

DOI：10.1016/j.jorganchem.2009.11.016

• Hydrogen bonding
• Diruthenium complex
• Acetylene

A DFT study was carried out to investigate the reaction mechanisms of a model mu-benzoquinone diruthenium complex {CpRu(mu-H)}(2)(mu-eta(2):eta(2)-C6H4O2), derived from the experimental compound {Cp*Ru(mu-H)}(2)(mu-eta(2):eta(2)-C6H3RO2) (R = H or R = Me, Cp* = eta(5)-C5Me5), with acetylene both in aprotic and protic solvents. Results of calculations show that the influence of the solvent methanol on the reaction is mainly on the step of acetylene coordination. Enhanced hydrogen bonding is the reason for acceleration of the reaction in protic solvent, which is supported by NBO charge analysis.

• 出版日期2010-2-15
• 单位曲阜师范大学