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Spectroscopic Study on the Structural Differences of Thermally Induced Cross-Linking Segments in Emeraldine Salt and Base Forms of Polyaniline
(AMER CHEMICAL SOCWASHINGTON, 2012)
This paper reports the spectroscopic study on the structural differences of thermally induced cross-linking segments in polyaniline in its emeraldine salt (PANI-ES) and base (PANI-EB) forms. Casting films of PANI-ES (ES-film) ...
Intermolecular interactions, spectroscopic and theoretical investigation of 4-aminoacetophenone
(Science Publishing Corporation, 2019-05)
The molecular structure of 4-aminoacetophenone (PAAP) was determined by DFT calculations using different basis sets. The structural parameters, electronic properties and vibrational wavenumbrers of the optimized geometry ...
Inga edulis fruits: a new source of bioactive anthocyanins
(2019-01-01)
The extraction conditions and chromatographic analysis from seeds of Inga edulis were optimized and provided one anthocyanin from aqueous fraction and a mixture of three anthocyanins from methanolic fraction. The pure ...
Electronic and optical properties of [Au(CH3CSS)](4)cluster. A quantum chemistry study
(Royal Society of Chemistry, 2020)
The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
Electron localization in intramolecular proton transfer
(Universidad de Chile, 2019)
The electron localization function (ELF) is a scalar field that accounts of the excess of electronic kinetic energy due to Pauli repulsion between electrons with the same spin. With this function, it is possible to divide ...
Novas estruturas moleculares : um estudo baseado na Teoria do Funcional da Densidade
(2022-05-25)
Neste trabalho, investigamos sistematicamente as propriedades estruturais, eletrônicas
e de absorção óptica dos isômeros de adamantano de nitreto de boro (BN) (BxN10−x,
com x = 4, 5 ou 6), usando os métodos DFT e TD-DFT. ...
Desenvolvimento e aplicação de metodologias teóricas para o estudo de processos de interesse biológico envolvendo complexos de rutênio em solução
(Universidade Federal de Minas GeraisUFMG, 2012-09-06)
In this thesis, we studied the ligand exchange reactions in aqueous chloride complexes that have some biological importance. The were chosen [Ru(NH3)5(Cl)]2+ e trans-[Ru(NH3)4(Py)(Cl)]2+ complexes. Calculations using the ...
Structural, spectroscopic and theoretical studies on dixanthogens: (ROC(S)S)2, with R = n-propyl and isopropyl
(Royal Society of Chemistry, 2014-05)
Structural and conformational properties of two dixanthogen molecules, [CH3(CH2)2OC(S)S]2 and [(CH3)2CHOC(S)S]2, have been analyzed using a combined experimental and theoretical approach, with data obtained from structural ...
Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation
(2020-06-01)
A new series of triphenylamine (TPA)-based organic dyes (A1-A4) are characterized and implemented as photosensitizers for dye-sensitized solar cells (DSSCs). In the modern-day examines, four tuning organizations of electron ...
Quantum chemical investigation of modified coumarin-based organic efficient sensitizers for optoelectronic applications
(2020-02-01)
Abstract: One of the most major features in the improvement of dye-sensitized solar cells (DSSCs) is the survey and plan of high-efficiency and low-cost dyes. In this paper, a new series of metal-free coumarin-based ...