Intermolecular Interaction
Mostrando 1-12 de 166 artigos, teses e dissertações.
-
1. VIBRATION CHARACTERISTICS, CHEMICAL BONDS AND WEAK INTERACTIONS OF 4- AND 5-HYDROXYSALICYLIC ACID INVESTIGATED BY TERAHERTZ SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY
The terahertz (THz) absorption spectra of 4- and 5-hydroxysalicylic acid were measured by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.4-2.8 THz. The unit cells of both were calculated by density functional theory (DFT), and the theoretical simulation and experimental data were basically in agreement. To further interpret the origin of the
Química Nova. Publicado em: 2022
-
2. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
-
3. Crystal Structure and 1H NMR Experimental and Theoretical Study of Conformers of 5-Methyl-1-(4’-methylphenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester and 5-Methyl-1-(phenylsulfonylamino)-1H-[1,2,3]-triazole-4-carboxylic Acid Ethyl Ester
We reported experimental and theoretical investigation of conformers of 1,2,3-triazole derivatives, substances of exclusively synthetic origin, subject of extensive studies, because of several biological properties, such as antiviral, antimicrobial and antileishmaniasis. We reported molecular/supramolecular X-ray structures of antiophidian compounds I and II
J. Braz. Chem. Soc.. Publicado em: 2020-05
-
4. HÁ ALGO NOVO NO RECONHECIMENTO MOLECULAR APLICADO À QUÍMICA MEDICINAL?
In Medicinal Chemistry, the knowledge, the study and the understanding of the intermolecular interactions inherent to the molecular recognition of a ligand by its target bioreceptor are essential. This is because understanding these interactions, which define the molecular complementarity between the two, is the key to analyze critically structure-activity r
Quím. Nova. Publicado em: 2020-01
-
5. INTERAÇÕES INTERMOLECULARES E O FENÔMENO DA SOLUBILIDADE: EXPLICAÇÕES DE GRADUANDOS EM QUÍMICA
The present study investigated the use of intermolecular interaction concepts by freshman chemistry students during general chemistry classes, explaining some of the solubility phenomenon. For this purpose, classes on the topic in question were monitored and two tests were asking for explanations for the difference in solubility of oxygen and carbon dioxide
Quím. Nova. Publicado em: 2020-01
-
6. Facial Selectivity between Carbohydrates and Aromatic Amino Acids Explained by a Combination of NCI, NBO and EDA Techniques with NMR Spectroscopy
The influence of electrostatic and dispersion components of intermolecular interactions on the recognition of carbohydrates by aromatic protein residues is important for many biological processes. Interactions between glucose and galactose and aromatic moieties of tryptophan, phenylalanine and histidine were investigated through 1H nuclear magnetic resonance
J. Braz. Chem. Soc.. Publicado em: 08/04/2019
-
7. Crucial Residues Modulating Interface of hBcl-B - hBaxBH3 Heterodimer as Probed by Computational Methods
ABSTRACT Cancerous cells develop resistance to cell death by over expression of anti-apoptotic proteins, which are specific to interact with pro-apoptotic and BH3-only proteins of Bcl-2 family. Delineating crucial residues mediating the heterodimer complexes (anti-apoptotic proteins - pro-apoptotic/BH3-only proteins) is indispensable to develop specific anta
Braz. arch. biol. technol.. Publicado em: 28/07/2016
-
8. O ESTADO DA ARTE DA LIGAÇÃO DE HIDROGÊNIO
Along the historical background of science, the hydrogen bond became widely known as the universal interaction, thus playing a key role in many molecular processes. Through the available theoretical approaches, many of these processes can be unveiled on the basis of the molecular parameters of the subject intermolecular system, such as the variation of bond
Quím. Nova. Publicado em: 2015-12
-
9. Modeling the pull-in instability of the CNT-based probe/actuator under the Coulomb force and the van der Waals attraction
Carbon nano-tube (CNT) is applied to fabricate nano-probes, nano-switches, nano-sensors and nano- actuators. In this paper, a continuum model is employed to obtain the nonlinear constitutive equation and pull-in instability of CNT-based probe/actuators, which includes the effect of electrostatic interaction and intermolecular van der Waals (vdW) forces. The
Lat. Am. j. solids struct.. Publicado em: 2014-12
-
10. Simulação da dinâmica do estado excitado em semicondutores orgânicos / Simulation of the excited state dynamics in organic semiconductors
In the present work, the Monte Carlo method and the direct numerical integration of the Master Equation were employed to simulate the excitation spectral diffusion process in light emitting polymeric systems. The methodology employed a competition among the internal intra-molecular relaxation, the inter-molecular incoherent energy transfer via Förster mecha
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 25/04/2012
-
11. Inorganic-organic hybrids based on poly (ε-Caprolactone) and silica oxide and characterization by relaxometry applying low-field NMR
Poly (ε-caprolactone) (PCL) based hybrids containing different amounts of modified (Aerosil® R972) and unmodified (Aerosil® A200) silica oxide were prepared employing the solution method, using chloroform. The relationships of the amount of nanofillers, organic coating, molecular structure and intermolecular interaction of the hybrid materials were invest
Mat. Res.. Publicado em: 25/09/2012
-
12. Lack of evidence for intermolecular epistatic interactions between adiponectin and resistin gene polymorphisms in Malaysian male subjects
Epistasis (gene-gene interaction) is a ubiquitous component of the genetic architecture of complex traits such as susceptibility to common human diseases. Given the strong negative correlation between circulating adiponectin and resistin levels, the potential intermolecular epistatic interactions between ADIPOQ (SNP+45T > G, SNP+276G > T, SNP+639T > C and SN
Genetics and Molecular Biology. Publicado em: 15/12/2011