نتایج جستجو برای: natural bond orbital analysis
تعداد نتایج: 3301775 فیلتر نتایج به سال:
Density Functional Theory (DFT) calculations have been carried out using a Polarizable Continuum Model (PCM) in an attempt to investigate the electro-molecular properties of branched-chain glucoside (C14C10-D-glucoside) isomers. The results showed that αconfiguration of pyranoside form is thermodynamically the most stable, while the solution should contain much more β...
Background: The purpose of using nano-carriers for drugs delivery, such as nanotubes, is slow release of drug and reducing side effects of drugs. Drugs are very active due to their many functional groups. Therefore, reactivity of drug is reduced by being in nanotube field due to electronic resonance of drug with nanotube and it stays longer in body. As a result, less amount of drug is used and ...
This study focuses on RR, SS and RS medetomidine (MM) and inclusion of several achiral acids to distinguish which acid can help conglomerate formation instead of crystallizating racemic mixtures by defining the low-lying energy of their structures. Favorable orientation of acids was determined in interaction with the MM enantiomers after optimization. The most noticeable interactions include hy...
1,5-Diazabicyclo[3.1.0]hexane (DABH) is the unusual and highly energetic derivative of the diaziridine, because cis-diaziridines are thermodynamically less stable than the trans-isomers. therefore, the investigation of DABH molecule has practical importance besides fundamental research. Three possible conformations of DABH were considered: boat, chair, and twist. According to the published repo...
The effect of interactions of various Ia and IIa cations with two positions of the adenine-thymine (A−T) and guanine-cytosine (G−C) base pairs on the geometries and individual hydrogen bond (HB) energies have been investigated by using the atoms in molecules (AIM) method at the B3LYP/6-311++G(d,p) level of theory. The cations that possess higher charge/radius (q/rad) ratio make higher changes o...
Continuing with our interest in the guanidinium group and the different interactions than can establish, we have carried out a theoretical study of the complexes formed by this cation and the aromatic amino acids (phenylalanine, histidine, tryptophan and tyrosine) using DFT methods and PCM-water solvation. Both hydrogen bonds and cation-π interactions have been found upon complexation. These in...
It is commonly known that halogenation tends to decrease the luminescence quantum yield of an organic dye, owing to the high electronegativity and heavy-atom effect of the halogen atom. However, based on an investigation of the effects of halogenation on the luminescence of the oligo(phenylene vinylene) (OPV) framework, we demonstrate that halogenation can have positive impact on the solid-stat...
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However, obtaining the quantitative contribution of these MOs to the H-bond interaction is still problematic. In this work, we introduced the orbital-resolved electron densi...
Exact answers to practically all chemical questions are, in principle, obtainable from solutions of this equation.3 Thus, Eq. (1.1) is the ultimate oracle of chemical knowledge. Equation (1.1) contains threemathematical entities: (i) theHamiltonian operator Ĥ , determined by the choice of chemical system; (ii) thewavefunctionΨ, describing the allowed spatial distribution of electrons and nuclei...
Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide advanced biomedical research tools in drug delivery. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedi...
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