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RISAb-initio study of optical absorbtion and electronic energy loss spectra of SWCNTs
Optical properties of SWCNTs are.....
The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation
by means of DFT calculations at B3LYP level with different basis sets and regression coefficient applied to find the best basis set(s) which is in more agreement to experimental data....
Elucidation of chemo- and regioselectivity in the alkylation of 6-methyl uracil using GIAO/ 13C NMR
chemoselectivity, GIAO, DFT...
Effect of t-butyl substitutions in β position on the enol-keto equilibrium and intramolecular hydrogen bond strength of β-dicarbonyl: A vibrational spectroscopy and DFT study
In the cis-enol forms, because of the spatial shape of the molecule, it is possible for hydrogen atom of the hydroxyl groups to lie at a suitable distance and proper orientation for encountering an intramolecular hydrogen ...
Tautomerization in the some of α-bromo-β-Diketones
The open chain β-dicarbonyl compounds are in the cis-enol and keto forms. Several factors are involved in determination of tautomerization equilibrium position, such as nature of α- and β-substituted groups, polarity of ...
Effect of Particle Size on the Adsorption of carbon monoxide on Cobalt: A Density-Functional Theory Study
An enormous body of experimental data on the effect of the particle size of the active
component of a catalyst on the specific catalytic activity. This parameter is not related to the
total surface of the ...
Structure and conformation of lidocaine and Prilocaine. A DFT study
of this study is investigation on the structure, stable conformer, and vibrational spectroscopy in solid, CCl4 and CH3CN solutions of Prilocaine and lidocaine with using DFT calculations at B3LYP/6-31G** level of theory. 4 different stable conformers were...
DFT calculations and NBO analysis on stability of cis and trans isomers of bis(4-amino-3-penten-2-onato)nickel(II)
understanding of the structural information of bis(4-amino-3-penten-2-onato)nickel(II), Ni (APO)2, by means of density functional theory (DFT) studies and NBO analysis. The calculated geometrical parameters were compared with those observed experimentally...
Structure and vibrational assignment of cobalt(III) formylacetylacetonate
B-diketonate complexes of various metals have been used in the preparation of supported catalysts and as precursors of heterogeneous catalysts [1,2]. In this paper, the structure and vibrational spectra of cobalt(III) ...
Crystal growth and intramolecular hydrogen bond effects on activity of a novel Schiff base ligand: An experimental and theoretical approach
), complete vibrational frequencies and the its intensities are calculated by density functional theory (DFT) method (B3LYP) with 6–311++G(d,p) basis set. The optimized geometry and calculated vibrational frequences are performed and compared...