نتایج جستجو برای: quantum theory of atoms in molecules analysis qtaim solvent effect
تعداد نتایج: 24626508 فیلتر نتایج به سال:
Pyrazole-phenylmethanimines (Shiff bases), Py–N=CH–Ph, form molecular crystals whose supramolecular and self-assembly properties can be tuned according to the substitution made on aromatic pyrazole rings. In pursuit of first pyrazole-pyridinemethanimine member, Py–N=CH–Pyr, by following well-known synthetic scheme for these Shiff bases, two hitherto unknown crystalline derivatives dipyrazolo-1,...
In this paper, the distributed atomic polarizabilities computed within the Quantum Theory of Atoms in Molecules are discussed. Methods are presented to calculate and visualize symmetric atomic polarizability tensors, with proved additivity to molecular polarizabilities. The analysis of QTAIM bond polarizabilities is also presented for some simple molecules and potential applications in material...
the aim of this study has been to find answers for the following questions: 1. what is the effect of immediate correction on students pronunciation errors? 2. what would be the effect of teaching the more rgular patterns of english pronunciation? 3. is there any significant difference between the two methods of dealing with pronuciation errore, i. e., correction and the teaching of the regular ...
learning-oriented assessment seeks to emphasise that a fundamental purpose of assessment should be to promote learning. it mirrors formative assessment and assessment for learning processes. it can be defined as actions undertaken by teachers and / or students, which provide feedback for the improvement of teaching and learning. it also contrasts with equally important measurement-focused appro...
an investigation into oral interaction in language classes: a conversation analytic point of view the aim of this thesis is to analyze the interaction between language teachers and students in english language institutes. this work is done in the context of yasuj city. learning another language, which is in most cases english, involves many variables. one of these variables is the linguistic...
we have devided the thesis in to five chapters. the first recollects facts from purely algebraic theory of jordan algebras and also basic properties of jb and jb* - algebras which are needed in the sequel. in the second chapter we extend to jb* - algebras, a classical result due to cleveland [8]. this result shows shows the weakness of jb* - norm topology on a jb* - algebera. in chapter three, ...
from 1950s onward, new theories and critical approaches burgeoned across humanities. these theories were context-oriented; as a result, the analysis of discursive practices gained significance. thus, social, political, historical and cultural discourses that have been hitherto marginalized and considered inferior to literary texts, were introduced as important texts to be analyzed by critics. o...
abstract this study is an attempt to determine the effect of nano- technology education on science lesson for fifth grade in primary school in the city of kermanshah. this research is experimental and is conducted in the from of pre-test and post- test for the control group. an achievement test was administered to determine the rate of learning in the students. the research is an applied one. ...
A theoretical investigation of mono-methyl derivatives closo-borate anions the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− 5, 9, 11) was carried out. An analysis main bonding descriptors exo-polyhedral B–C bonds performed using QTAIM (quantum theory “Atoms in Molecules”), ELF (electron localisation function), NBOs (natural bond orbitals) analyses several other appro...
This study was designed to compute the spectroscopic properties of aniline family, and educates the 3chloro-4-fluoro-aniline, which have unique pharmaceutical important. The structural and spectroscopic properties were investigated using a quantum calculation. The density functional theory approach at B3LYP/6–31G(d) data set is apply. IR and UV-Visible spectrophotometric estimated through GAMES...
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