DFT Calculations and Theoretical Investigations of Cinchonine as Organocatalyst
عنوان مقاله: DFT Calculations and Theoretical Investigations of Cinchonine as Organocatalyst
شناسه ملی مقاله: ICCO03_069
منتشر شده در سومین کنفرانس کاتالیست انجمن شیمی ایران در سال 1401
شناسه ملی مقاله: ICCO03_069
منتشر شده در سومین کنفرانس کاتالیست انجمن شیمی ایران در سال 1401
مشخصات نویسندگان مقاله:
Tooba Abdizadeh - Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of MedicalSciences, Shahrekord, Iran
خلاصه مقاله:
Tooba Abdizadeh - Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of MedicalSciences, Shahrekord, Iran
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.
کلمات کلیدی: Cinchonine, DFT, Gaussian ۰۹
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1523670/