2024-03-29T12:58:03Z
https://www.eurjchem.com/index.php/eurjchem/oai
oai:ojs.www.eurjchem.com:article/1706
2018-12-31T07:23:25Z
eurjchem:ART
driver
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
Halim, Shimaa Abdel
Pyrazole
Bis-spiropipridino
TD-DFT calculations
Antimicrobial activity
NLO and NBO analysis
Solvent and substituent effect
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.
Atlanta Publishing House LLC
2018-12-31
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
application/pdf
application/pdf
https://www.eurjchem.com/index.php/eurjchem/article/view/1706
10.5155/eurjchem.9.4.287-302.1706
European Journal of Chemistry; Vol. 9 No. 4 (2018): December 2018; 287-302
2153-2257
2153-2249
eng
https://www.eurjchem.com/index.php/eurjchem/article/view/1706/pdf_1706
https://www.eurjchem.com/index.php/eurjchem/article/view/1706/2616
Copyright (c) 2018 Authors