Electronic structure of sulfur compounds. 22. The electronic structure of 1,3-dithiole-2-thione and its selenium analogs. Photoelectron spectra and polarized electronic absorption spectra

1977 ◽  
Vol 99 (9) ◽  
pp. 2855-2865 ◽  
Author(s):  
Jens Spanget-Larsen ◽  
Rolf Gleiter ◽  
Michio Kobayashi ◽  
Edward M. Engler ◽  
Paul Shu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Sulfur Compounds ◽  
Photoelectron Spectra

scholarly journals Structure and electronic absorption spectra of cyanine dyes – derivatives of tetrazolo- and triazoloisoindole

2017 ◽  
Vol 5 (2) ◽  
pp. 95-102
Author(s):  
Tatyana Yegorova ◽  
Andriy Kysil ◽  
Igor Levkov ◽  
Andrei Ilchenko ◽  
Zoia Voitenko
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Electronic Absorption Spectra ◽  
Cyanine Dyes ◽  
End Groups ◽  
Electron Donation ◽  
Derivatives Of

The electronic structure and absorption spectra of cyanine dyes – tetrazoloisoindole derivatives and triazoloisoindole were calculated. It was shown that these dyes, in terms of their electronic structure, are trimethine cyanine, although formally they are monomethine cyanine. The electron donation of the tetrazoloisoindole and triazoloisoindole residues was determined on the Ilchenko scale, which allows them to quantitatively quantify their Bruker basicity in comparison with the most known heterocyclic end groups of cyanine dyes.

scholarly journals TD-DFT calculations, electronic structure, natural bond orbital analysis, nonlinear optical properties electronic absorption spectra and antimicrobial activity application of new bis-spiropipridinon/pyrazole derivatives

2018 ◽  
Vol 9 (4) ◽  
pp. 287-302
Author(s):  
Shimaa Abdel Halim
Keyword(s):  
Antimicrobial Activity ◽  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Nonlinear Optical ◽  
Electronic Absorption Spectra ◽  
Polarizable Continuum Model ◽  
Nonlinear Optical Properties

A new bis-spiropipridinon/pyrazole compound and some of its derivatives are characterized in terms of several theoretical parameters such as density of states (DOS), molecular electrostatic potentials (MEPs), non-linear optical (NLO) properties and electrophilicity. The electronic structure and nonlinear optical properties of the studied compounds 1-5 are investigated theoretically at the DFT-B3LYP/6-311G(d,p) level of theory. The effect of substituents of different strengths on the geometry and energetic are analyzed and discussed. The static dipole moment (µ), polarizability (α), anisotropy polarizability (Δα), and first order hyperpolarizability (βtot), are parameters for NLO of the studied compounds have been calculated at the same level of theory and compared with the prototype para-nitro-aniline (PNA). The electronic absorption spectra of the studied compounds are recorded in the UV-VIS region, in both ethanol and dioxane solvents. The theoretical spectra computed at a new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) at the 6-311G(d,p) bases set in gas phase and with the polarizable continuum model (PCM) in dioxane and ethanol indicate a good agreement with the observed spectra. The antimicrobial activity for studied compounds was investigated. The antimicrobial activity results revealed that compound 4 has a good potency against Gram positive bacteria (E. coli) and Gram negative bacteria (P. vulgaris) in comparison with doxymycin standard. The structure activity relationship SAR has been studied for the studied compounds by DFT calculations, moreover, confirmed practical antimicrobial  activity results.

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