نتایج جستجو برای: natural bond orbital analysis
تعداد نتایج: 3301775 فیلتر نتایج به سال:
in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...
In this paper, ab initio calculations were performed on the ternary complex formed by HB(CO)2, XCN (X = Cl, Br) and YF (Y = Li, H, Cl). In these complexes boron act as a non-classical electron donor to form a unconventional halogen bond. The cooperative effect between the B•••X halogen bond and lithium/hydrogen/halogen bond was investigated. The calculated results show that the B•••X and N•••Y ...
A crystal structure of a carbamate of 2-amino-2-methyl-1-propanol (AMP-carbamate) has been elucidated and its structural and electronic properties investigated by density functional theory calculations and natural bond orbital analyses.
The aims of this project are to investigate the effects of Isoniazid drug adsorption on the geometrical and electrical structure of pristine and Ni-doped Gallium nitride nanotube (GaNNTs). For this purpose, 24 different configuration models are considered for adsorbing Isoniazid on the surface of nanotube and then all considered structures are optimized by using density function theory (DFT) ...
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of the bare Ti8 O12 cluster composed of 8 Ti atoms forming a cube, in which O atoms are at midpoints of all of its edges, in excellent agreement with experimental results. Using natural bond orbital analysis, adaptive natural density partitioning algorithm, electron localization funct...
determination of uranium in natural water and complex solutions using ion exchange chromatography: a combined procedure using ion exchange chromatography and uv-vis spectrophotometry techniques has been developed to measure uranum in natural water and complex solutions. after conditicing , one hundred milli liters of sample solutions have been passed through an ion exchange column,pachked with ...
The hybrid density functional theory (B3LYP) and ab initio molecular orbital (HF) based methods and Natural Bond Orbital (NBO) interpretation were used to analyze the conformational behaviors of 2,5,5-trimethyl-1,3,2-dioxaphosphinane 2-selenide (compound 1), 2,5,5-trimethyl-1,3,2-dithiaphosphinane 2-selenide (compound 2) and 2,5,5-trimethyl-1,3,2-diselena phosp...
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