Raman, FT-IR, and DFT studies of 3,5-pyrazoledicarboxylic acid and its Ce(III) and Nd(III) complexes

2006 ◽  
Vol 38 (1) ◽  
pp. 1-10 ◽  
Author(s):  
Irena Kostova ◽  
Niculina Peica ◽  
Wolfgang Kiefer
Keyword(s):  
Dft Studies ◽  
Ft Ir

scholarly journals Hybrid material by anchoring a ruthenium(ii) imine complex to SiO2: preparation, characterization and DFT studies

RSC Advances ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 6221-6233
Author(s):  
G. Eliad Benitez-Medina ◽  
Raúl Flores ◽  
Luis Vargas ◽  
Fernando Cuenú ◽  
Pankaj Sharma ◽  
...  
Keyword(s):  
Hybrid Materials ◽  
Hybrid Material ◽  
Dft Studies ◽  
Ft Ir ◽  
Silica Hybrid

Ruthenium–silica hybrid materials were synthesized. The process was tracked by FT-IR, DRS-UV-Vis, DFT and deconvolution analyses, finding experimental–theoretical correlation.

scholarly journals Synthesis photophysical studies of some furfurylnitrones: high-ly selective chemosensors for Zn2+ and DFT studies

2018 ◽  
Vol 6 (1) ◽  
pp. 37 ◽  
Author(s):  
Ezhumalai Dhineshkumar ◽  
Mathivanan Iyappan ◽  
Rajendran Ganapathi ◽  
Chinnadurai Anbuselvan
Keyword(s):  
Molecular Structure ◽  
Solvent Polarity ◽  
Zinc Ion ◽  
Dft Studies ◽  
Fluorescence Sensing ◽  
1H And 13C Nmr ◽  
Ft Ir ◽  
Photophysical Studies ◽  
Polarity Parameters ◽  
Electronic Ground

New aldonitrones(1-4) were synthesized and characterized by UV-vis, fluorescence, FT-IR, 1H and 13C NMR spectral analyses. The absorption and fluorescence sensing spectra of the compounds were precise in different polarity of solvent. The solvent polarity parameters have been used to propose a quantitative approach towards the reliable stability of the electronic ground and excited state species. Photochemical behaviors of the compounds were analyzed by applying multi-linear correlation methods. The characterized compounds 1-4 show a chemosensing detection of zinc ion in aqueous solution. Besides, the fluorescence spectroscopic responses were reversible when the Zn2+chelating reagentEDTANa2.The phenomenon proves that these compounds to show a sensitivity “on-off” sensor for Zn2+.Further, to recognize the molecular structure, electronic and optical properties and DFT calculations of the molecules were formed.

Interaction of N2O with Ag+ ion-exchanged zeolites: an FT-IR spectroscopy and quantum chemical ab initio and DFT studies

2003 ◽  
Vol 201 (1-2) ◽  
pp. 237-246 ◽  
Author(s):  
N.U Zhanpeisov ◽  
G Martra ◽  
W.S Ju ◽  
M Matsuoka ◽  
S Coluccia ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Dft Studies ◽  
Ft Ir ◽  
Ab Initio And Dft ◽  
Ft Ir Spectroscopy

3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies

2015 ◽  
Vol 145 ◽  
pp. 90-97 ◽  
Author(s):  
Chandraju Sadolalu Chidan Kumar ◽  
Cemal Parlak ◽  
Mahir Tursun ◽  
Hoong-Kun Fun ◽  
Lydia Rhyman ◽  
...  
Keyword(s):  
Dft Studies ◽  
Ft Ir

Experimental (FT-IR and Raman) and theoretical (DFT) studies on the vibrational dynamics in cytisine

2004 ◽  
Vol 36 (1) ◽  
pp. 105-115 ◽  
Author(s):  
Elżbieta Górnicka ◽  
Joanna E. Rode ◽  
Ewa D. Raczyńska ◽  
Beata Dasiewicz ◽  
Jan Cz. Dobrowolski
Keyword(s):  
Dft Studies ◽  
Vibrational Dynamics ◽  
Ft Ir ◽  
Ir And Raman
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