Applications of computational chemistry to selected problems of transition-metal catalysis in biological and nonbiological systems

Abstract

The chemistry of transition-metal-containing systems is highly complex and diverse and thus lends itself to careful computational investigation. Indeed, computational chemistry can play fundamentally important roles in elucidating the catalytic mechanisms of such systems, by offering information about short-lived intermediates and transition states as well as factors that determine catalytic properties, which is not easily attained by experimental means. A quantum mechanical description of a targeted catalytic system could be difficult or unfeasible in many circumstances, especially when large systems such as metalloenzymes and coordination polymers are studied. Nevertheless, valuable insights can still be gained from hybrid computational techniques that allow concrete realizations of extensive reaction pathway analyses. This chapter gives a brief overview of some of our recent attempts to study the structure and activity of transition-metal-containing systems varying in size using several computational approaches.