for analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-c7 x2 (xy) and c60– xylometozolin-c65-x2 (fxy), first got energies of highest occupied molecular orbital (homo) and lowest unoccupied molecular orbital (lumo) by using nbo analyze in gaussian 03 software. then, occupancy parameter, gap of energy, and δnmax were calculated   by support of...

The intercalative interactions of small molecules with DNA are important in a variety of biological processes including mutagenesis, carcinogenesis, and chemotherapy. A comprehensive research protocol including experiments and calculations was employed to investigate the intercalative interaction between metallointercalator copper(II) complex and DNA. The intercalative binding mode has been val...

Step-flow growths of diamond on single-layer steps of hydrogenated diamond (001) surface have been investigated using the semiempirical molecular orbital method PM5. The chemical reactions at the first stage of growth have been calculated as a function of the charges biased to the substrates. When the frontier orbits of a pair of surface hydrogen atoms of step edge by negative charge 2 interact...

Radiolytic stability is one of the main requirements ligands for reprocessing spent nuclear fuel. The prediction radiation based only on 2D molecular structural formula allows us to accelerate and simplify development new ligands. Here, we used quantum chemistry investigate radiolytic behavior water-soluble diglycolamides as most popular fuel reprocessing. accurate accounting conformational mob...

Proteins in the gas phase present an extreme (and unrealistic) challenge for self-consistent-field iteration schemes because their ionized groups are very strong electron donors or acceptors, depending on their formal charge. This means that gas-phase proteins have a very small band gap but that their frontier orbitals are localized compared to "normal" conjugated semiconductors. The frontier o...

In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical andelectronic properties were studied in solution and gas phases. For this investigation, the chosensolvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with variouspolarities. The influence of solvent polarity on the thermodynamic, structural, solvation energyparameters and frontier or...