Computational Chemistry for Ascertaining Chemical Identities and Reaction Mechanisms

      The advent of hardware with powerful computing capability and software with multifaceted applications for chemistry has enabled the more accurate identification of the discrete stereo- and regio-chemical issues of plausible structures with greater certainty and efficiency. The process encompasses the spectroscopic data of the compounds in question and statistical analysis of the possible structures to delineate the true compound identity. In addition, relevant reaction coordinate parameters and experimentally obtained data (e.g., kinetic, physical as well as spectroscopic) can be utilized to distinguish plausible reaction pathways, thereby determining the reaction mechanism. Knowledge from computational chemistry can be utilized as a guide to design or improve the reactions which may deliver the desired products in higher yields, with better stereoselectivities, regioselectivities, and chemical selectivity.