در هنگام جستجو کلمه در قسمت عنوان میتوانید کلمات مورد جستجو را با کاراکتر (-) جدا کنید.
کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Iranian Journal of Chemistry and Chemical Engineering
- نوع مقاله: Journal Article
- کلمات کلیدی: Nanosheet,DFT study,Sumanene,Corannulene,Li−ion Batteries
- چکیده:
- چکیده انگلیسی: Herein, we studied interactions between the Li neutral atom and Li+ ion and three types of nanoparticles including sumanene (Sum), corannulene (Cor), and nanosheet to obtain the cell voltage (V) for Li−ion batteries (LIBs). Total energies, geometry optimizations, Frontier Molecular Orbital (FMO), and Density of States (DOS) analyses have been obtained using M06−2X level of theory and 6−31+G (d,p) basis set. DFT calculations clarified that the changes of energy adsorption between Li+ ion and nanoparticles, Ead,are in the order: Sheet > Sum−I > Cor > Cor−I > Sum. However, the Vcell for Sum is the highest. The changes in Vcell of Li−ion batteries (LIBs) are in the order: Sum > Sheet > Sum−i > Cor > Cor−i.This study theoretically indicates the possibility of Li as the anode in the battery field.
- انتشار مقاله: 09-02-1398
- نویسندگان: Fatehmeh Gharibzadeh,Esmail Vessally,Ladan Edjlali,Musa Es'haghi,Robab Mohammadi
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Chemistry and Chemical Engineering
- نوع مقاله: Journal Article
- کلمات کلیدی: Xanthenes,Green solvent,Magnetic nanoparticles,γ-Fe2O3@HAP-Fe2+ NPs
- چکیده:
- چکیده انگلیسی: Efficient and environmentally friendly syntheses of xanthenes derivatives by using γ-Fe2O3@HAP-Fe2+ NPs as a catalyst has been carried out. The catalyst can be readily isolated by using an external magnet and no obvious loss of activity was observed when the catalyst was reused in eight consecutive runs. The procedure has several advantages, such as economic availability of catalyst, simple procedure, ease of product isolation, no harmful byproducts, less reaction time and high yields.
- انتشار مقاله: 30-01-1396
- نویسندگان: Rahim Hosseinzdeh Khanamiri,Esmail Vessally,Gholam Hossein Shahverdizadeh,Mirzaagha Babazadeh,Ladan Edjlali
- مشاهده
- جایگاه : پژوهشی
- مجله: Iranian Journal of Chemistry and Chemical Engineering
- نوع مقاله: Journal Article
- کلمات کلیدی: N-propargylamines, Morpholines,6-exo-dig cyclization,Cyclo-ketalization,Bridged systems
- چکیده:
- چکیده انگلیسی: Functionalized morpholines have attracted much attention due to their potential biological activities. Despite the wide importance of morpholine derivatives in drug design of various pharmacological agents, the development of new approaches to their synthesis remains relatively unexplored. Given the low cost and easy availability of N-propargylamines, the synthesis of functionalized morpholines from these versatile building blocks have undergone an explosive growth in recent years. This review provides a concise overview of the synthesis of morpholine cores from N-propargyalamines in recent years.
- انتشار مقاله: 12-12-1395
- نویسندگان: Esmail Vessally,Akram Hosseinian,Ladan Edjlali,Mirzaagha Babazadeh,Rahim Hosseinzadeh-Khanmiri
- مشاهده