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صفحه اصلی
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بیست و نهمین کنفرانس شیمی آلی ایران
DFT study on the structural and chemical properties of the Kirenol
نویسندگان :
طوبی عبدی زاده ( دانشگاه علوم پزشکی شهرکرد )
کلید واژه ها :
Kirenol،DFT،Chemical properties
چکیده مقاله :
Kirenol (Scheme) is a major diterpenoid components derived from Herba Siegesbeckiae, which has anti-inflammatory, antiarthritic, antibacterial, cardioprotective and immunoregulatory effects [1,2]. Density functional theory (DFT) computational technique provides an effective tool to complement experimental findings and understand the reactivity of various molecular structures [3]. In this research, DFT, with the B3LYP functional, 6-31++G(d, p) basis set for the kirenol atoms was used to optimize the kirenol compound. Also, some molecular parameters including chemical potential, chemical hardness and softness and electrophilicity index were investigated. The results of the theoretical DFT calculations showed that HOMO (E=-6.55 ev) and LUMO (-0.55 ev) orbitals of the kirenol were localized over the cyclohexen and ethane-1,2-diol groups. The values of 3.00 and 2.10 ev for the chemical hardness (η) and the electrophilicity (ω) for kirenol showed that this compound with an energy gap of 6.0 ev has the high stability and the hardness and can be investigated for different diseases.
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