نتایج جستجو برای: frontier molecular orbital
تعداد نتایج: 683316 فیلتر نتایج به سال:
We have developed a chemical way of thinking about electron transport in molecules in terms of frontier orbital theory [1-4]. The phase and amplitude of the HOMO and LUMO of πconjugated molecules determine the essential properties of their electron transport. By considering a close relationship between Green’s function and the molecular orbital, we derived an orbital rule that would help our ch...
Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...
Near-edge x-ray absorption studies of Na-doped tetracyanoethylene films: A model system for the V(TCNE) x room-temperature molecular magnet, 2008, Physical Review B, (77), 054420. V͑TCNE͒ x , with TCNE= tetracyanoethylene and x ϳ 2, is an organic-based molecular magnet with potential to be used in spintronic devices. With the aim of shedding light on the unoccupied frontier electronic structure o...
We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2]2+ in solution to gain deeper insight into the Fe-ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making it a powerful technique for molecular studies in a wide variety of environments. A picosecond-time-resolve...
The mechanistic understanding and control over transformations of multi-unsaturated hydrocarbons on transition metal surfaces remains one of the major challenges of hydrogenation catalysis. To reveal the microscopic origins of hydrogenation chemoselectivity, we performed a comprehensive theoretical investigation on the reactivity of two α,β-unsaturated carbonyls-isophorone and acrolein-on seven...
In molecular spintronics, the spin state of a molecule may be switched on and off by changing the molecular structure. Here, we switch on and off the molecular spin of a double-decker bis(phthalocyaninato)terbium(III) complex (TbPc₂) adsorbed on an Au(111) surface by applying an electric current via a scanning tunnelling microscope. The dI/dV curve of the tunnelling current recorded onto a TbPc...
In this study 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) interaction with carbon nanocone(NC) and nanocone Sheet (NCS) was evaluated by density functional theory. The calculated thermodynamic parameters including Gibbs free energy changes and Enthalpy alterations showed the interaction of TATB with the both nanostructures are exothermic, spontaneous, experimentally possible ...
In this research, IR and frontier molecular orbital computations were employed for investigating the influence of B12N12 on the energetic and thermodynamic parameters of TATB. The Computed enthalpy changes and Gibbs free energy variations showed TATB interaction with this nanostructure is exothermic, spontaneous and experimentally possible. The specific ...
In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of Maleic anhydride is presented. The vibrational frequencies of the title compound were obtained theoretically by HF and DFT calculations employing the standard 6-311++G(d,p) basis sets for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the range of 1...
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