Complex Quantitative Calculation And Biomimetic Reaction Mechanism

Gaussian Program was masterminded by Pople and developed from 1960s. It is a package which can perform semi-experience and molecular orbital ab initio calculations. The stop-pressed edition: Gaussian 03 has been used broadly by chemists because of their briefness, convenient input and mighty function, and then become the potentest tool to explore various chemical fields theoretically.This paper, the currently popest problems in two domain were pilot study using Gaussian 03 Program. One investigated the structures and characters of the three newly complexes, the other probed into the mechanism of an one-carbon unit transfer reaction (Benzimidazolium salt as tetrahydrofolate coenzyme model).Over the past decade, studies of complexes have aroused more and more interests of scholars due to their function of discriminating, transmission, self-assembly and broad application foreground in host-guest chemistry, bionics, molecule catalysis, fluorescence probe, biomedicine and electrical conductivityfields etc. In this paper, the electron configuration, bond power and bioactivity of the three new synthesized complexes were discussed theoretically, made effective explain and supplement for experiment, and also offered important gist to later experiment.Tetrahydrofolate(THF) cofactor is the carrier of one-carbon unit on biosynthesis and cell metabolize.Its functions have been imitated a lot experimentally by using simple chemical models. Shi Zhen etc, has successfully synthesized aldehydes, ketones, large-ring cycloalkanones and other organic compounds by using benzimidazolium salts as tetrahydrofolate coenzyme model at formic acid oxidation level and Grignard reagent as nucleophile. However, the mechanism presented by them was not perfect. As a supplement of the experimental study, we present here further theoretical study of these kind of one-carbon unit transfer reactions. In this job, we performed potential energy surface calculations to the whole reaction process in detail, and also discussed the possible reaction mechanism.