DFT/NBO Analysis of Interaction between 4-hydroxycoumarin and Single Walled Carbon Nanotubes in Pistachio
Author(s):
Article Type:
Research/Original Article (دارای رتبه معتبر)
Abstract:
Fruits, vegetables, oils, coffee, nuts, and tea contain coumarin. The scientific attraction of coumarins is attributed to their pharmacological activity. In this study, density functional theory (DFT) calculations were performed in the B3LYP/6-31G(d) level of theory to evaluate the potentialities of single-walled carbon nanotubes (SWCNT) as a carrier for 3-acetyl-6-methyl-4-hydroxy-coumarin. The natural bond orbital (NBO) analysis suggested that the functionalized nanotube plays the role of an electron donor and 3-acetyl-6-methyl -4-hydroxy- coumarin molecule acts as an electron acceptor at the SWCNT -coumarin complex. Variations of density and dipole moment values of coumarin after interaction were studied. Also, the frontier orbital energies, HOMO-LUMO gap, chemical hardness (η), electrophilicity index (ω), charge transferred (ΔNmax) and chemical potential (μ) were computed. Pure coumarin is less conductive and smoother than SWCNT -coumarin. Our results show efficient coumarin loading with the interaction energy of -1.19 eV. NBO analysis shows that the occupied orbitals in the coumarin and the unoccupied orbitals in the nanotube overlap.
Keywords:
Language:
English
Published:
Journal of Nuts, Volume:11 Issue: 4, Autumn 2020
Pages:
305 to 313
magiran.com/p2316135
دانلود و مطالعه متن این مقاله با یکی از روشهای زیر امکان پذیر است:
اشتراک شخصی
با عضویت و پرداخت آنلاین حق اشتراک یکساله به مبلغ 1,390,000ريال میتوانید 70 عنوان مطلب دانلود کنید!
اشتراک سازمانی
به کتابخانه دانشگاه یا محل کار خود پیشنهاد کنید تا اشتراک سازمانی این پایگاه را برای دسترسی نامحدود همه کاربران به متن مطالب تهیه نمایند!
توجه!
- حق عضویت دریافتی صرف حمایت از نشریات عضو و نگهداری، تکمیل و توسعه مگیران میشود.
- پرداخت حق اشتراک و دانلود مقالات اجازه بازنشر آن در سایر رسانههای چاپی و دیجیتال را به کاربر نمیدهد.
In order to view content subscription is required
Personal subscription
Subscribe magiran.com for 70 € euros via PayPal and download 70 articles during a year.
Organization subscription
Please contact us to subscribe your university or library for unlimited access!