Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex

2019 ◽  
Vol 8 (1) ◽  
pp. 47-55
Author(s):  
Hadjer Far ◽  
Tahar Benaissa ◽  
Abdelhak Mohamed Touadjine ◽  
Asma Mostefai ◽  
Sofiane Daoudi ◽  
...  
Keyword(s):  
Schiff Base ◽  
Nmr Spectroscopy ◽  
Frequency Analysis ◽  
Electronic Structures ◽  
Vibrational Frequency ◽  
Spectroscopic Properties ◽  
Point Of View ◽  
Basis Set ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

The synthesis of 5,5 '- (ethane-1,2-diylbis (azaneylylidene)) bis (3-undecyl-1,5-dihydro-4H-1,2,4-triazol-4-amine) and its Co (II) complex was carried out, and their structural spectroscopic properties were determined. The mode of bonding for the complexes was accomplished based on the elemental analysis, IR, UV-Vis, and NMR spectroscopy. Electronic structures and spectroscopic properties of the title compound were investigated from the calculative point of view. DFT/B3LYP optimization was performed based on the 6–31++G(d,p) basis set. In addition, the vibrational frequency analysis was performed with the optimized geometry at the same level of theory.

scholarly journals Molecular structure and spectra of danthron and emodin studied by FTIR, Raman spectroscopy and DFT techniques

2021 ◽  
Vol 61 (1) ◽  
Author(s):  
B.K. Barik ◽  
H.M. Mallya ◽  
R.K. Sinha ◽  
S. Chidangil
Keyword(s):  
Vibrational Frequency ◽  
Density Functional ◽  
Theoretical Data ◽  
Basis Set ◽  
Theoretical Studies ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Intramolecular Hydrogen ◽  
Experimental And Theoretical Studies ◽  
Stable Structures

In this work, experimental and theoretical studies on danthron and emodin are presented. Experimentally, Fourier transform infrared (FTIR), Raman and UV–Vis spectra of danthron and emodin were recorded. The structure and vibrational frequencies of the molecules were calculated using density functional theory (DFT) with the B3LYP functional using the triple zeta (TZVP) basis set. Among various possible structures of danthron and emodin, it was found that the most stable structures involve intramolecular hydrogen bonds between two OH and C=O groups. The theoretical IR spectra of the most stable conformations of danthron and emodin correlate well with their experimental FTIR. Detailed vibrational frequency analysis was done for all the vibrational modes obtained and were assigned to the ring vibrations along with the stretching and bending of specific bond vibrations. The bands obtained from the experimental FTIR and Raman spectra of both the molecules correlate well with their theoretical data.

scholarly journals New Zn(II) complexes with N2S2 Schiff base ligands. Experimental and theoretical studies of the role of Zn(II) in disulfide thiolate-exchange

Polyhedron ◽  
2014 ◽  
Vol 71 ◽  
pp. 1-7 ◽  
Author(s):  
Mehdi Amirnasr ◽  
Maryam Bagheri ◽  
Hossein Farrokhpour ◽  
Kurt Joβ Schenk ◽  
Kurt Mereiter ◽  
...  
Keyword(s):  
Schiff Base ◽  
Theoretical Studies ◽  
Schiff Base Ligands ◽  
Experimental And Theoretical Studies ◽  
Role Of Zn

Unexpected Structure of a Helical N4 -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies

ChemPhysChem ◽  
2018 ◽  
Vol 19 (21) ◽  
pp. 2938-2946 ◽  
Author(s):  
Walid Lamine ◽  
Salima Boughdiri ◽  
Erwan Jeanneau ◽  
Corinne Sanglar ◽  
Christophe Morell ◽  
...  
Keyword(s):  
Schiff Base ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

scholarly journals Experimental and Theoretical Studies on a Simple S–S-Bridged Dimeric Schiff Base: Selective Chromo-Fluorogenic Chemosensor for Nanomolar Detection of Fe2+ & Al3+ Ions and Its Varied Applications

ACS Omega ◽  
2020 ◽  
Vol 5 (6) ◽  
pp. 3055-3072 ◽  
Author(s):  
Charles Immanuel David ◽  
Nanjan Bhuvanesh ◽  
Haritha Jayaraj ◽  
Annadurai Thamilselvan ◽  
Duraisamy Parimala devi ◽  
...  
Keyword(s):  
Schiff Base ◽  
Theoretical Studies ◽  
Nanomolar Detection ◽  
Experimental And Theoretical Studies

A new disulfide Schiff base as a versatile “OFF–ON–OFF” fluorescent–colorimetric chemosensor for sequential detection of CN− and Fe3+ ions: combined experimental and theoretical studies

2019 ◽  
Vol 43 (34) ◽  
pp. 13536-13544 ◽  
Author(s):  
Fariba Nouri Moghadam ◽  
Mehdi Amirnasr ◽  
Kiamars Eskandari ◽  
Soraia Meghdadi
Keyword(s):  
Schiff Base ◽  
Theoretical Studies ◽  
Sequential Detection ◽  
Colorimetric Chemosensor ◽  
Experimental And Theoretical Studies

A new disulfide Schiff base as a versatile “OFF–ON–OFF” fluorescent–colorimetric chemosensor has been synthesized for sequential detection of CN− and Fe3+ ions.

Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one

2015 ◽  
Vol 1098 ◽  
pp. 216-228 ◽  
Author(s):  
Andrés Felipe Cruz Ortiz ◽  
Alberto Sánchez López ◽  
Alejandro García Ríos ◽  
Fernando Cuenú Cabezas ◽  
Ciro Eduardo Rozo Correa
Keyword(s):  
Spectroscopic Properties ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies
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