个人信息Personal Information
教授
博士生导师
硕士生导师
主要任职:无
其他任职:精细化工国家重点实验室副主任、大连理工大学-瑞典皇家工学院分子器件联合研究中心主任
性别:男
毕业院校:大连理工大学
学位:博士
所在单位:化工学院
学科:应用化学. 精细化工
办公地点:大连理工大学西部校区化工实验楼E-223
联系方式:0411-84986493
电子邮箱:sunlc@dlut.edu.cn
A computational study of O-O bond formation catalyzed by monoand Bis-Mn-IV-Corrole complexes
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论文类型:期刊论文
发表时间:2007-08-20
发表刊物:INORGANIC CHEMISTRY
收录刊物:SCIE、Scopus
卷号:46
期号:17
页面范围:7075-7086
ISSN号:0020-1669
摘要:A detailed computational study of O-O bond formation, catalyzed by monomeric and dimeric Mn-corrole complexes, is reported. The model explicitly takes into account the solvent, with respect to the first and second coordination spheres, while the bulk solvent is described by the polarizable continuum model. Two reaction mechanisms are proposed and computationally characterized: the concerted and the two-step mechanisms. The concerted mechanism is based on a OH--(MnO)-O-IV interaction via the outer-sphere pathway involving the bridging solvent molecules in the first coordinating sphere. The two-step mechanism is proposed to operate via the coordination of a hydroxide to the Mn-Iv ion, forming a MnO(OH)(-)-corrole complex with a strongly nonplanar corrole ligand. Comparison of the proposed mechanisms with available experimental data. is performed.