of;
Theoretical;
and;
Computational;
Chemistry,;
Key;
Laboratory;
of;
Mesoscopic;
Chemistry;
of;
MOE,;
School;
of;
Chemistry;
and;
Chemical;
Engineering,;
Nanjing;
University,;
Nanjing,;
Jiangsu;
210093,;
China;
of;
Molecular;
Engineering;
and;
Applied;
Chemistry,;
Anhui;
University;
of;
Technology,;
Ma';
anshan,;
Anhui;
243002,;
China;
铱配合物; 解离; 配体; 过渡金属配合物; 质子传递; 北约; 密度泛函方法; 分子轨道;