نتایج جستجو برای: quantum theory of atoms in molecules analysis qtaim solvent effect
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abstract nowadays, industries cannot play a crucial role in national and international competitions. the tourism industry is no exception. tourism industry development as the most important economic sector and income generation is one of the key challenges of economic development in the world. therefore, countries were successful that take advantage of the capabilities of tourism sector using ...
this study attempts to investigate the effect of peers’ revision in comparison to that of the teacher, and whether peers’ comments and teachers’ comments facilitate students’ revision? if yes, which one is more effective? also attempts have been made to see which aspects of language are more highlighted by peers versus teachers when commenting. besides, it is investigating the student’s attitud...
In the present work the nature of lone-pair-π interactions between water molecules and a number of π-rings with different substituents/hetero-atoms in the light of quantum chemical topology approaches is studied. The Quantum Theory of Atoms in Molecules (QTAIM) and Interacting Quantum Atoms (IQA) were employed for distinguishing the role of heteroatoms and electron withdrawing substituents in t...
over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. in this paper, we use a quantum-chemical approach to shed light on thereactivity of four poly phenols, benzoic acid, vanilic acid, gallic acid and flavone . in order to establishthe most efficient theoretical methodology, different methods, either hartree—fock-based ...
we have two part in this thesis, at first: the interaction of native calf thymus dna (ct-dna) with two anthraquinones including quinizarin (1,4- dihydroxy anthraquinone) and danthron (1,8- dihydroxy anthraquinone) in a mixture of 0.04 m brittone-robinson buffer and 50% of ethanol were studied at physiological ph by uv-vis absorption, florescence, circular dichroism spectroscopic methods, viscos...
In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH₃ (X = Cl, Br and n = 1-5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framework of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively strong XBs...
until now many studies have been done over recent decades throughout the world to show the right age to start english. in iran, research is still at an early stage in terms of evaluating teachers’ beliefs about teaching children english. the problem of at what age to start teaching english and how to teach english to elementary school children has not been solved neither in this country nor els...
abstract tasks nowadays are at the center of attention in sla research. task types is one of the critical issues in this regard, their effectiveness and suitability to any particular context, their characteristics and the result they yield are among some of these issues. on the other hand, discourse markers (dms) have been very much investigated and their effectiveness in conveying the meaning...
The recent synthesis of a crystalline compound containing Ti bonded to cyclopentadienyl and a substituted dienyl fragment prompted the question of whether Ti-C contacts that were found to be shorter than other such bonded contacts in the same molecule should be considered as short nonbonded contacts or "nonclassical metal-to-saturated-carbon atom interactions", fitting the description of agosti...
rested on sociocultural theory (sct), this study attempted to examine the effect of written corrective feedback (wcf) followed by producing written languaging on developing writing accuracy over new tasks. to this aim, two intact iranian efl classes at the low-intermediate level were randomly assigned to two experimental groups: direct (n = 25) and indirect (n = 25). both groups wrote on a numb...
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