Two possible isomers of some 1,3-diaryl-H-benzo[f]chromene have been studied using density functional theory. Structures of E1 and E2 isomers were optimized at the B3LYP and MP2 levels with different basis sets. The total electronic energies show that E2 isomer is about 3-5 kcal/mol more stable than E1 isomer and this energy difference is attributed to the planarity of heterocyclic ring and mor...

the structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. for a collection of 23 selected bn isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. the changes of standard enthalpies for ionization reactions and electron affinityreac...

The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, energy gaps, natural bond population analysis, and nonlinear optical responses investigatedtheoretically. The changes of standard enthalpies for ionization reactions and electron affinityreac...

In the present study, theoretical chemical reactivates Photo isomerization in Cis-Retinal as a Natural Photo switch in Vision. DFT hybrid functional, B3LYP and, post-HF method, were the theoretical methods applied utilizing G09 software. 6-31G+ (d,p) basis set employed for structural optimizations, and single point computations performed using B3LYP/6-31G+(d,p). The isomers cis molecule retinal...

Rigid dendrimers with flexible ferrocenyltriazolyl termini serve as excellent supports for remarkably efficient and recyclable Pd Au nanocatalysts biphasic reduction of 4-nitrophenol to 4-aminophenol at 20 °C.

in the present study, theoretical chemical reactivates photo isomerization in cis-retinal as a natural photo switch in vision. dft hybrid functional, b3lyp and, post-hf method, were the theoretical methods applied utilizing g09 software. 6-31g+ (d,p) basis set employed for structural optimizations, and single point computations performed using b3lyp/6-31g+(d,p). the isomers cis molecule retinal...