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RISTime-dependent properties and major electronic transitions in diphenylbacteriochlorin as a dye in DSSC: A quantum chemistry study
A metal-free type organic molecule, LS-00, based on bacteriochlorin macrocyclic structure has been investigated. In order to estimate the light harvesting efficiency (LHE) of the corresponding molecule [1], the excited ...
A Joint Experimental and Theoretical Study on the Synthesis and Structure of the new Oxidative salt of Triphenyl [2-(triphenylphosphaniumyl) ethyl] phosphanium bis(periodate)
The energy of several highest occupied and the lowest unoccupied molecular orbital’s title salt was obtained that the highest occupied energy’s is -0.28 and the unoccupied energy’s is -0.126(au). Among the highest occupied MOs, the largest numbers...
Synthesis and DFT study on Hantzsch reaction to produce asymmetrical compounds of 1,4-dihydropyridine derivatives for P-glycoprotein inhibition as anticancer agent
BACKGROUND:
P-glycoprotein (P-gp) causes the efflux of cancer chemotherapy drugs from tumor cells, so its inhibition can be one target for designing and synthesis of new anticancer drugs.
OBJECTIVE:
In ...
Synthesis of New β,β -Diketodithioethers via Swern Oxidation and Study of Their Hydrazone Formation Rate
investigated, and a mechanism was proposed by using molecular orbital (MO) calculations. To confirm the proposed mechanism, the role of the thia function to activate hydrazone formation by measuring HOMO-LUMO energy levels was also demonstrated....
1,3-Dipolar cycloaddition reactions between ethyl diazoacetate and substituted alkynes: A density functional theory study
of several theoretical approaches, activation energies,
frontier molecular orbital (FMO) theory, conceptual density functional theory reactivity indices and hard and soft acid and base theory. Potential energy surface analysis and intrinsic reaction...