The geometries of one-electron reduced/oxidized species ([TOP]/[VOP]) of vanadyl porphyrin (VOP) have been calculated with PBE1PBE method. The results show that for both [VOP]− and [VOP] the ground states are triplet, in which one of the two unpaired electron occupies the dxy orbital of the V atom while the other occupies the π-orbital of porphyrin ring. Thus both [VOP]− and [VOP] can be consid...

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...

Photolysis of 1-o—toluyl-3,4-dihydroisoquinolines gives protoberberine alkaloids through the intermediacy of x-hydroxy quinodimethanes and spirobenzyl isoquinol ines. Ortho trimethylsilylmethyl benzoyl chlorides on treatment with fluoride ions afford ketene quinodimethanes which can be trapped with reactive dienophiles. The reactivity pattern of these intermediates is considered in terms of the...

In this research, IR and frontier molecular orbital (FMO) computations were employed for investigating the performance of B12N12 as a novel recognition element for fabrication of quetiapine thermal and electrochemical sensors. All of the computations were done by density functional theory method in the B3LYP/6-31G(d) level of theory and in the aqueous ph...

In this work we present a comparative study of the temperature behavior of charge current in both single-molecule transistors and self-assembled monolayer-based tunnel junctions with symmetrical molecules of alkanethiolates functionalized with a ferrocene (Fc) unit. The Fc unit is separated from the electrodes with two equal alkyl chains of enough length to ensure weak coupling of the Fc unit w...

Sulfamethoxazole (SMX), a kind of antibiotic, remains in the environment and threatens public health. Ozone as a strong and green oxidant was widely used for selective oxidation degradation of residual SMX. However, it is hard to elucidate the detailed oxidation mechanism through current experimental approaches. A theoretical study has been carried out herein for exploring possible ozonation pa...

Herein, we study the pi-conjugational properties of a homologous series of all-anti oligothienoacenes containing four to eight fused thiophene rings by means of FT Raman spectroscopy and DFT calculations. The theoretical analysis of the spectroscopic data provides evidence that selective enhancement of a very limited number of Raman scatterings is related to the occurrence in these oligothienoa...

The influence of electron attachment on the stability of the mono- and dihydrogenated buckminsterfullerene C(60) was studied using density functional theory and semiempirical molecular orbital techniques. We have also assessed the reliability of computationally accessible methods that are important for investigating the reactivity of graphenic species and surfaces in general. The B3LYP and M06L...

Abstract: Fluorite (CaF2), a halogen elemental mineral, always co-exists with other minerals. The Ca element in fluorite is often replaced by rare earth elements (REEs), such as cerium (Ce) and yttrium (Y). In this work, the electronic structures of fluorite crystals containing REE (Ce, Th, U, and Y) impurities were studied by density functional theory (DFT). The calculated results showed that ...