Molecular structure and spectroscopic analysis of 1,4-Bis(1-methyl-2-benzimidazolyl)benzene; XRD, FT-IR, dispersive-Raman, NMR and DFT studies

2013 ◽  
Vol 103 ◽  
pp. 222-231 ◽  
Author(s):  
Bilge Eren ◽  
Arslan Ünal
Keyword(s):  
Molecular Structure ◽  
Spectroscopic Analysis ◽  
Dft Studies ◽  
Ft Ir

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.

scholarly journals Crystal Structure, Thermodynamic Properties and DFT Studies of 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane Hydrate

Crystals ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1393
Author(s):  
Wulan Zeng ◽  
Xia Wang ◽  
Yunju Zhang
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Experimental Data ◽  
Thermodynamic Properties ◽  
Water Molecule ◽  
Quantum Chemical ◽  
Dft Studies ◽  
Ft Ir ◽  
Net Framework ◽  
Quantum Chemical Computations

A new 1,5-dioxaspiro[5.5] derivative coupled with a benzimidazole moiety: 5,6-dimethyl-1H-benzo[d]imidazol-3-ium 3-((2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene) methyl) -2,4-dioxo-1,5-dioxaspiro[5.5]undecane hydrate (DBH) was prepared. The crystal structure confirmed that it belongs to triclinic, P-1 space group. The title compound includes one (C19H21O8)− anion, one (C9H11N2)+ cation and one water molecule, which assembled into a 2D-net framework by O–H···O and N–H···O hydrogen bonds. The quantum chemical computations using the B3LYP/6-311G (d, p) basis level of theory reveal that the optimized geometric structure is suitable to study the molecule. The theoretically simulated FT-IR spectra and electronic spectra of DBH are compared with experimental data. The results show that the B3LYP/6-311g (d, p) method fits well with the molecular structure. In addition, the thermodynamic properties have also been studied to determine the nature of the DBH.

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