Electronic structure analysis
نویسندگان
چکیده
منابع مشابه
TD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
متن کاملElectronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study
To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...
متن کاملAn Iridatropylium Cation: Investigation of Electronic Structure
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...
متن کاملElectronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study
To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...
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tions of the channels. The p4 squarate has C,, crystallographic symmetry, whereas the pJp, squarate and vanadium dimer have D,, symmetry. The window of the square channels has dimensions p a l 2 x c = 7.04 x 7.11 A, which is comparable to the pore size of SAPO-40 zeolite (6.7 x 6.9 The water cluster in the ab plane is further hydrogen-bonded into a layer, resulting in additional eight-membered ...
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ژورنال
عنوان ژورنال: Časopis pro pěstování matematiky a fysiky
سال: 1949
ISSN: 1802-114X
DOI: 10.21136/cpmf.1949.109142