Simulations of the photoconversion of 4a,4b-dihydrophenanthrene (DHP) to stilbene, using semiclassical electron-radiation-ion dynamics, are reported. The carbon single bond connecting the phenyl rings breaks approximately 200 fs after the laser pulse is turned off. In the results shown here, the excited cis-stilbene molecule then further isomerizes to the trans conformation after about 1 ps. Ea...

Detailed simulations are reported for the coupled dynamics of electrons and nuclei in the isomerization reaction of cis-stilbene stimulated by laser excitation. The results demonstrate that, in addition to the traditional vinyl and vinyl– phenyl torsions, the HCCH torsional coordinate of the vinyl group also makes a significant contribution to the HOMO and LUMO couplings that yield nonradiative...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

In this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbonnanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package.Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. Results frombinding energies indicate that it is possible thermodynamically to bind Clonidine drug to SWCNT.The calculated NMR p...

Abstract Pure-organic red exciplex emitters are far from satisfactory in terms of quantity and efficiency. The narrow lowest unoccupied molecular orbital (LUMO) energy levels range reported acceptors together with the intrinsic exciton non-radiative decay dominant factors restricting progress exciplexes. Herein, two acceptor molecules operating at unique LUMO -3.51 -3.56 eV, namely 4-(6-([1, 1’...

Structures and electronic properties of porphyrins with various Donor (D)-Acceptor (A) functionalization adsorbed on TiO2 (anatase) nanoparticles are studied using DFT calculations. Adsorption of porphyrin leads to a substantial loss of planarity (puckering) for the porphyrin rings due to the stabilization of the system by the interaction of the lone-pair of electrons of the N-atoms of porphyri...

in this study the chemical properties of b6c4si and c16 clusters connected vitamin c have been investigated using density functional theory (dft). nmr parameters and homo- lumo gap energy are calculated by using density functional method (b3lyp) with 6-311g* basis set. calculations show that homo- lumo gap energy of vitamin c decreases after connecting to b6c4si or c16 cluster decreasing of hom...

Great effort is geared toward investigation of new materials for solar energy conversion in recent years. Polymeric chromophore assemblies consisting of [Ru(bpy)3](2+) complexes attached to a polystyrene backbone have gained considerable interest in recent years because of their structural flexibility combined with their ability to efficiently capture solar energy and transport the captured ene...