نتایج جستجو برای: quantum theory of atoms in molecules analysis qtaim solvent effect
تعداد نتایج: 24626508 فیلتر نتایج به سال:
In this work, intra- and intermolecular halogen chalcogen bonds (HlgBs ChBs, respectively) present in the solid state of nucleic acids (NAs) have been studied at RI-MP2/def2-TZVP level theory. To achieve this, a Protein Data Bank (PDB) survey was carried out, revealing series structures which Br/I or S/Se/Te atoms belonging to nucleobases pentose rings were involved noncovalent interactions (NC...
thermal barrier coatings (tbcs) are used to provide thermal insulation to the hot section components of gas turbines in order to enhance the operating temperature and turbine efficiency. hot corrosion and thermal shocks are the main destructive factors in tbcs which comes as a result of oxygen and molten salt diffusion into the coating. in this thesis atmospheric plasma spraying was used to dep...
We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...
Following a previous study by de Courcy et al. (Interdiscip. Sci. Comput. Life Sci. 2009, 1, 55-60), we demonstrate in this contribution, using quantum chemistry, that metal cations exhibit a specific topological signature in the electron localization of their density interacting with ligands according to their “soft” or “hard” character. Introducing the concept of metal cation subvalence, we s...
The nature of the E-E' bonds (E, E' = S and Se) in glutathione disulfide (1) and derivatives 2-3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic contribution of E-E' in the biological redox process, such as the glutathione peroxidase process. Five most stable conformers a-e were obtained, after app...
In this paper, NMR and QTAIM analysis for three substituted of T2SA complex was investigated in the gas and four solvents at DFT level. Intermolecular O–H…N hydrogen bonds between 1,2,4,5-Tetrazine and Sulphurous acids enhance the stability of complex.1,2,4,5-Tetrazine is a highly reactive diene for [4+2] inverse-Diels–Alder cycloaddition processes and an excellent precursor to attain the pyrid...
we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++g** level ...
this study was an attempt to investigate the effect of using c-test passages on the reading comprehension and incidental vocabulary learning of iranian intermediate efl learners. the participants were 60 male efl learners at kish mehr institute in garmsar. in fact, there were two groups, an experimental group and a comparison group with 30 students in each. the participants were pretested throu...
abstract: systematic studies on the substituent effect in para substituted fe(co)4–pyridine complexes have been studied on the basis of dft quantum-chemical calculations. the following substituents were taken into consideration: no2, cn, cho, f, h, ch3, and oh. additionally, the fe–n and fe–c bonds were characterized on the basis of atoms in molecules topological analysis of electron density. i...
A search through the Cambridge Structural Database (CSD) for crystal structures containing the [FHF] ́ anion was carried out. Forty five hydrogen bifluoride structures were found mainly with the H-atom moved from the mid-point of the F . . . F distance. However several [FHF] ́ systems characterized by D8h symmetry were found, the same as this anion possesses in the gas phase. The analysis of CSD ...
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