Theory Of Structure
Mostrando 1-12 de 1188 artigos, teses e dissertações.
-
1. 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
-
2. New Pair of 2-Amino-naphthoxazoles Derived from β-Lapachone: Synthesis, Spectral Evaluation and Crystal Structure
This work describes a novel synthetic route for obtaining 2-amino-naphthoxazoles derived from β-lapachone, which consists of a condensation reaction between β-lapachone and thiourea in a basic medium. This synthetic approach can be seen as a potential route for obtaining 2-amino-oxazoles from quinones. The obtained amino-naphthoxazoles were characterized b
J. Braz. Chem. Soc.. Publicado em: 2021-05
-
3. First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon
Carbon is an extremely versatile element and can generate a plethora of structures with distinct properties. Proposing new possible metastable allotropic structures for carbon has been the subject of increasing interest over the past few years. In this contribution, we present a new carbon allotrope, named ABF-Carbon, based on the connection of spiropentadie
J. Braz. Chem. Soc.. Publicado em: 2021-04
-
4. Reforming theory of planned behavior to measure money management intention: a validation study among student debtors
Abstract Purpose This study aims to validate the money management intention screening questionnaire under the framework of theory of planned behavior, which includes attitude, subjective norms, perceived behavioral control and intention. Design/methodology/approach A total of 919 undergraduate students with loans were randomly selected and grouped into fou
RAUSP Manag. J.. Publicado em: 2021-03
-
5. NUMERALS, POSITIONALITY, AND REFERENCE FIXING. REPLY TO VIVANCO
Abstract Melisa Vivanco objects to my theory of the Arabic numerals in Roads to Reference that the reference fixing procedure that I postulate doesn’t exploit the morphological structure of the Arabic numerals, but it should. Against Vivanco, I argue that the procedure in question does exploit the morphological structure of the numerals in an essential way
Manuscrito. Publicado em: 2020-12
-
6. Cross-cultural adaptation, factor structure, and evidence of reliability of the Smartphone Addiction Scale in Brazil
Objective: To translate, adapt, and examine the factor structure and internal consistency of a Brazilian Portuguese version of the Smartphone Addiction Scale (SAS-BR) among university students. Methods: The SAS was translated and adapted for use with Brazilian samples. The resulting instrument (SAS-BR) was then administered to 356 college students. Paralle
Braz. J. Psychiatry. Publicado em: 2020-12
-
7. NO ESCAPE FROM CATEGORIZATION: AN INSIDER’S VIEW OF COMPOUNDS
Abstract There has been a surge of syntactic research on compounding, joining a large literature on the nature of roots and phase theory. In an attempt to probe into the syntactic domain for idiosyncratic interpretation and to account for categorial exocentricity, disappearance of subcategorization, and lexical integrity effects, some recent studies on compo
Ilha Desterro. Publicado em: 2020-12
-
8. Theoretical Calculations on the Mechanism of Hydrogenation of Diphenylacetylene over Pdn (n = 1-4) Clusters
Diphenylacetylene (DPA) is a precursor of stilbene and benzil, and reduction of DPA or its derivatives with metallic reagents is both an old and contemporary topic of research. By means of density function theory (DFT) calculations, a detailed investigation of the mechanism of the hydrogenation of DPA over Pd clusters was carried out at the molecular level.
J. Braz. Chem. Soc.. Publicado em: 2020-10
-
9. Effects of ownership structure on the mergers and acquisitions decisions in Brazilian firms
Abstract Purpose The purpose of this study is to examine the effects of ownership structure on merger and acquisition (M&A) decisions of Brazilian listed companies. Design/methodology/approach This paper is an applied and explanatory research based on secondary data. The sample is comprises non-financial companies listed on the BM&FBovespa between 1998 and
RAUSP Manag. J.. Publicado em: 2020-06
-
10. THEORETICAL STUDIES ON DIACETONEDIPEROXIDE DERIVATIVES AND COMPARISONS WITH OTHER MULTI-PEROXIDIC COMPOUNDS
Diacetonediperoxide (DADP) derivatives were investigated with density functional theory (DFT) methods at the DFT-B3LYP and M06-2X/6-311++G (d, p) levels and were also compared with other multi-peroxidic compounds. The investigated derivatives were 3,6-dimethyl-3,6-diamine-1,2,4,5-tetraoxane (DADPNH2), 3,6-dimethyl-3,6-dinitro-1,2,4,5-tetraoxane (DADPNO2), an
Quím. Nova. Publicado em: 2020-06
-
11. 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
-
12. VIBRATIONAL SPECTROSCOPIC INVESTIGATION AND MOLECULAR STRUCTURE OF A 5α-REDUCTASE INHIBITOR: FINASTERIDE
By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In order to gain a deeper and more thorough understanding of the molecular structure
Quím. Nova. Publicado em: 2020-05