نتایج جستجو برای: nbo and nlo analysis
تعداد نتایج: 17270591 فیلتر نتایج به سال:
based on the latest records of typhlops vermicularis merrem, 1820 from iran, this species is distributed in the northern and southern regions of the country. in this study, new records of typhlops vermicularis are presented and it is shown that distribution range of this species is extended towards the eastern and western iran, and according to the new distribution map, it can be assumed that t...
The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, DFT/B3LYP approach was optimize structure. energy gap of molecule has calculated using lowest unoccupied molecular orbital (LUMO) with highest occupied (HOMO). stability charge delocalization Title investigated natural bond (NBO) analysis. dipole moment, polarizability, first-order hyperpolarizability, as ...
Synthesis of 2-((2-aminopyridin-3-yl) methylene) hydrazinecarbothioamide (APHT) was attempted. Elemental analysis and NMR spectra were used to ascertain its formation. Torsional potential energy scans for all five rotating bonds made get approximate dihedral angles. UV–Vis measured APHT methylene)-N-methylhydrazinecarbothioamide (APMHT). Their anticancer activity determined experimentally, huma...
the methods which are used to analyze microstrip antennas, are divited into three categories: empirical methods, semi-empirical methods and full-wave analysis. empirical and semi-empirical methods are generally based on some fundamental simplifying assumptions about quality of surface current distribution and substrate thickness. thses simplificatioms cause low accuracy in field evaluation. ful...
the purpose of the present study was to investigate the latent pattern underlying reading ability . some 272 male and female participants. english majors at the ba level , participated in the study. two valid tests were used in this study, the reading test developed exclusively for the purpose of this project and academic reading section of ielts. to investigate the possible latent underlying...
we have evaluated the nmr shielding tensors for a:t,g:c,a:u in watson-crick, and u-quartet. we have computed nmr shielding tensors at b31yp level by using 6-31g(d) basis set. we have compute anisotropy and asymmetry in a:t,g:c,a:u and u-quartet. the nmr shielding tensors were calculated using the giao method. the natural bonding orbital analysis (nbo) were performed. nbo calculation have been ...
The structure of the niobium oxide on alumina surface was investigated for low loading (5 wt.-%) and high loading (19 wt.-%) samples. The TPD profile of water molecules showed the appearance of water adsorption sites other than those on alumina. The XANES and EXAFS spectra clearly showed that niobic acid-like species are formed on the surface of 19 wt.-% NbO,/Al,O,. The XANES spectra of 5 wt.-%...
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