نتایج جستجو برای: atoms in molecules theory
تعداد نتایج: 17127191 فیلتر نتایج به سال:
The observation that some properties attributed to atoms and functional groups are transferable from one molecule to another has played a key role in the development of chemistry. This observation provides a basis for group additivity schemes and is exemplified by the constancy of group contributions to thermodynamic and spectroscopic properties. But what is the electronic basis of this empiric...
Graphene oxide nanosheet (GONS) can be a suitable membrane for gas separation with high permeability and selectivity. Separation of N2/CO2 using functionalized GONS was investigated by molecular dynamics simulations. The simulated systems were comprised of two types of GONS with a pore in their center, N2 and CO2 molecules. The selectivity and ...
abstract the cr(iii) and zn(ii) complexes with 2-((9,10-dihydro-1-hydroxy-9,10-dioxaanthracen-4-yloxy)carbonyl)benzoic acid as ligand have been prepared by reacting cr(no3) and zn(no3)2 and ligand in cloroform. the cr and zn complexes with 2-((9,10-dihydro-1-hydroxy-9,10-dioxaanthracen-4-yloxy)carbonyl) were also prepared in chloroform and aceton solutions. the uv-visible and ft-ir spectra of...
fullerenes are closed−cage carbon molecules formed by 12 pentagonal and n/2 – 10hexagonal faces, where n is the number of carbon atoms. patrick fowler in his lecture inmcc 2009 asked about the wiener index of fullerenes in general. in this paper werespond partially to this question for an infinite class of fullerenes with exactly 10ncarbon atoms. our method is general and can be applied to full...
in this thesis, phosphorus ylides [phbppy], [no2bppy] and [brbppy] have been synthesized through the formation of phosphonium salt and dihydrogenation, followed by the reaction of pd(oac)2 and the orthopalladated dinuclear complexes [pd(?-cl)(phbppy)]2, [pd(?-cl)(no2bppy)]2 and [pd(?-cl)(brbppy)]2 have been produced. the reaction of dinuclear complexes and bidentate ligands [l = bipy (2,2-bipyr...
this thesis is going to delineate the concept of the reader as implied in 18th century literary theory; based on the study of the major reader oriented elements of criticism of the age-taste, the sublime, and aesthetic pleasure-its aim is to explain what sott of reader is implied and what kind of response on the part of the reader is proposed in 18th century english literary theory and aestheti...
density functional theory (dft) calculations were performed to investigate the effects of a carbon nanotube (cnt) on the properties of the fluorouracil (f-uracil) anticancer drug. to achieve the purpose, a molecular model including both of f-uracil and cnt molecules was created to represent the cnt@f-uracil compound. the optimized parameters indicated that the new compound could show new proper...
even though, to date, a lot of studies have been conducted on the subject of politeness theory, there are very few studies regarding the applicability of this theory to translation between english and persian which shows the reason behind conducting the present study. this study was carried out with the aim of highlighting whether there is any difference between english and persian methods of u...
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