The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent density functional theory (TDDFT) approach in combination with the B3LYP functional was used for simulation of UV-Vis spectra of examined compounds. The shapes of the Kohn-Sham molecular orbitals involved in electronic transitions were misleading. To provide better understanding of distribution of electron density natural bond orbital (NBO) analysis was used. NLMO clusters were constructed and they represent a part of a molecule characterized with eminent electron density. The TDDFT and NBO theories are complementary, and the results from these two approaches are combined to interpret the UV-Vis spectra
This work is a continuation of a previous investigation about the electronic structure of a flavono...
A detailed analysis of the MOs involved in electronic transitions in UV spectra as well as a conform...
Time-dependent density functional theory is thoroughly benchmarked for the predictive calculation of...
The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent densi...
The UV–vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, an...
The UV absorption spectra, fluorescence emission spectra and fluorescence quantum yield of the title...
AbstractThis quantum mechanical study was performed to assess the accuracy of level of theory for th...
Schiff bases are known to possess antiviral, antifungal, antibacterial, enzymatic and other signific...
A methodological survey of density functional theory (DFT) methods for the prediction of UV−visible ...
New derivatives of 3,3′-di-(((E)-(5-substituted-thiophen-2-yl)methylene)amino)-N-methylpropylamines ...
The various properties of the ground and excited electronic states of coumarins 102 using density fu...
The various properties of the ground and excited electronic states of coumarins 102 using density fu...
In this paper, we used theoretical methods density functional theory to determine the properties of ...
In this study, three novel Schiff base compounds such as N-(4-nitrobenzyl)-4-methyl bromo aniline (1...
Ten hydroxyl-substituted Schiff bases with the different number and position of hydroxyl group on th...
This work is a continuation of a previous investigation about the electronic structure of a flavono...
A detailed analysis of the MOs involved in electronic transitions in UV spectra as well as a conform...
Time-dependent density functional theory is thoroughly benchmarked for the predictive calculation of...
The UV-Vis properties of ten Schiff bases were systematically investigated. The time-dependent densi...
The UV–vis properties of 22 natural phenolic compounds, comprising anthraquinones, neoflavonoids, an...
The UV absorption spectra, fluorescence emission spectra and fluorescence quantum yield of the title...
AbstractThis quantum mechanical study was performed to assess the accuracy of level of theory for th...
Schiff bases are known to possess antiviral, antifungal, antibacterial, enzymatic and other signific...
A methodological survey of density functional theory (DFT) methods for the prediction of UV−visible ...
New derivatives of 3,3′-di-(((E)-(5-substituted-thiophen-2-yl)methylene)amino)-N-methylpropylamines ...
The various properties of the ground and excited electronic states of coumarins 102 using density fu...
The various properties of the ground and excited electronic states of coumarins 102 using density fu...
In this paper, we used theoretical methods density functional theory to determine the properties of ...
In this study, three novel Schiff base compounds such as N-(4-nitrobenzyl)-4-methyl bromo aniline (1...
Ten hydroxyl-substituted Schiff bases with the different number and position of hydroxyl group on th...
This work is a continuation of a previous investigation about the electronic structure of a flavono...
A detailed analysis of the MOs involved in electronic transitions in UV spectra as well as a conform...
Time-dependent density functional theory is thoroughly benchmarked for the predictive calculation of...