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صفحه اصلی
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بیست و نهمین کنفرانس شیمی آلی ایران
Electronic structure calculations on Angelicin by Density functional theory method
نویسندگان :
طوبی عبدی زاده ( دانشگاه علوم پزشکی شهرکرد )
کلید واژه ها :
Angelicin،DFT،Electronic structure
چکیده مقاله :
Angelicin (Scheme) as a natural coumarin compound known for its effective therapeutic effects in phototherapy and has a wide range of applications for the treatment of various conditions, such as psoriasis, eczema, cancer, diabetes, and osteoporosis. [1,2]. Density functional theory (DFT) is a computational quantum mechanical (QM) method that is used to investigate the electronic structure and also to be employed in pharmaceutical studies [3]. In this study, the DFT calculation for the angelicin compound was performed at the B3LYP level and using the 6-31++G(d,p) basis set in the gas phase by Gaussion 09 software. Also, some molecular parameters including chemical potential, chemical hardness and softness and electrophilicity index were investigated. In the angelicin, Homo (E=-6.57 ev) and LUMO (-2.13 ev) orbitals were localized over the benzofuran and coumarin rings, respectively. The values of 0.23 and 4.25 ev for the chemical softness (s) and the electrophilicity (ω) for angelicin showed that this compound with the less hardness (η) value has the high chemical reactivity. According to these results, the compound of angelicin can be investigated for various diseases.
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