Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4266-2
Abstract: In this work, the geometry, acid-base properties, pK a , electronic spectra, and fluorescence spectrum of anticonvulsant drug lamotrigine (LTG) are investigated with the DFT/TD-DFT method and PCM solvent model. Calculated transition with the B3LYP… read more here.
Keywords: anticonvulsant drug; drug lamotrigine; transition; electronic spectra ... See more keywords
Modeling of Electronic Spectra of Ionic Forms of Eosin and Erythrosin
Sign Up to like & getrecommendations! Published in 2020 at "Russian Physics Journal"
DOI: 10.1007/s11182-020-02186-1
Abstract: Multistage dissociation of fluoroscein dyes, widely used in biological labeling, yields a variety of ionic and tautomeric forms in a wide range of pH values. In contrast to well-studied absorption spectra, the emission spectra are… read more here.
Keywords: eosin erythrosin; forms eosin; ionic forms; electronic spectra ... See more keywords
Biochemical activities and electronic spectra of different cobalt phenanthroline complexes
Sign Up to like & getrecommendations! Published in 2019 at "Arabian Journal of Chemistry"
DOI: 10.1016/j.arabjc.2018.11.006
Abstract: Abstract A series of octahedral phenanthroline cobalt chlorides, aqua and carbonates complexes have been prepared, characterized, and their antibacterial activity was studied in detail in terms of zone inhibition and minimum inhibitory concentrations. Their antioxidant… read more here.
Keywords: electronic spectra; cobalt phenanthroline; biochemical activities; activity ... See more keywords
Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00004
Abstract: The theoretical prediction of molecular electronic spectra by means of quantum mechanical (QM) computations is fundamental to gain a deep insight into many photophysical and photochemical processes. A computational strategy that is attracting significant attention… read more here.
Keywords: electronic spectra; nea; probabilistic machine; nuclear ensemble ... See more keywords
Measuring Electronic Spectra of Differential Mobility-Selected Ions in the Gas Phase.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Society for Mass Spectrometry"
DOI: 10.1021/jasms.9b00039
Abstract: We describe the modification of a commercially available tandem differential mobility mass spectrometer (DMS) that has been retrofitted to facilitate photodissociation (PD) of differential mobility-separated, mass-selected molecular ions. We first show that a mixture of… read more here.
Keywords: measuring electronic; spectra differential; mobility; differential mobility ... See more keywords
Trigonally-compressed octahedral geometry of hexaamminecobalt(III) complex cation in aqueous solution investigated from the electronic spectra
Sign Up to like & getrecommendations! Published in 2017 at "Spectroscopy Letters"
DOI: 10.1080/00387010.2017.1295272
Abstract: ABSTRACT Electronic spectra of hexaamminecobalt(III) complex cation in aqueous solution were analyzed to obtain spectral components. Subsequently, based on the spectral components, the coordination geometry around the cobalt(III) ion was investigated, using the reverse angular… read more here.
Keywords: hexaamminecobalt iii; trigonally compressed; geometry; electronic spectra ... See more keywords
Dyes: quantum chemical calculation of electronic spectra
Sign Up to like & getrecommendations! Published in 2019 at "Physical Sciences Reviews"
DOI: 10.1515/psr-2019-0040
Abstract: Abstract The basics of the quantum mechanical theory of the light absorption process, the simplifications of the theory in form of models and their application to dyes are reviewed. The factors governing the electronic transition… read more here.
Keywords: chemical calculation; quantum chemical; calculation electronic; dyes quantum ... See more keywords
Microwave Preparation and Spectroscopic Investigation of Binuclear Schiff Base Metal Complexes Derived from 2,6-Diaminopyridine with Salicylaldehyde
Sign Up to like & getrecommendations! Published in 2017 at "Informs Journal on Computing"
DOI: 10.4236/ijoc.2017.74033
Abstract: The binuclear Schiff base complexes prepared by condensation 2,6-diamino-pyridine and salicylaldehyde (LH) by using microwave and adding metal salts to ligand by same ratio. The Schiff base ligand was checked by infrared, electronic spectra and… read more here.
Keywords: binuclear schiff; metal; base; electronic spectra ... See more keywords