DFT Calculations and Theoretical Investigations of Cinchonine as Organocatalyst

Cinchonine as a Cinchona alkaloid has been amongst the most successful and useful catalysts inthe up-surging scene of asymmetric organocatalysis and has always been major players in asymmetricsynthesis. In this study, cinchonine was optimized at B۳LYP/۶-۳۱++G(d,p) level using Gaussian۰۹ softwarewas and some parameters, such as EHOMO, ELUMO, gap energy (ΔE), electronegativity (χ), global hardness(η) were calculated.

کلیدواژه ها:

Cinchonine ، DFT ، Gaussian ۰۹