Optimized Molecular Structure, Vibrational Spectra, and Frontier Molecular Orbitals of 1,4-Benzene Diamine with Palladium Electrodes as a Molecular Switch—A Computational Analysis

2021 ◽  
pp. 457-472
Author(s):  
T. Rafsa Koyadeen ◽  
A. R. Abdul Rajak ◽  
Vilas H. Gaidhane
Keyword(s):  
Molecular Structure ◽  
Vibrational Spectra ◽  
Computational Analysis ◽  
Molecular Switch ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

Prediction of Antiglycation Activity by Calculating the Energies of Frontier Molecular Orbitals for New 4-Hydroxy-1,4-Dihydroazolo[5,1-c]-1,2,4-Triazines Used as an Example

2020 ◽  
Vol 46 (6) ◽  
pp. 1278-1284
Author(s):  
R. A. Litvinov ◽  
R. A. Drokin ◽  
D. D. Shamshina ◽  
M. Yu. Kalenova ◽  
L. E. Usmianova ◽  
...  
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals

Synthesis, crystal and molecular structure, and vibrational spectra of the complex (COOH)2•2H2O•18-crown-6

1986 ◽  
Vol 64 (1) ◽  
pp. 142-147 ◽  
Author(s):  
Suzanne Deguire ◽  
François Brisse ◽  
Jacques Ouellet ◽  
Rodrigue Savoie
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bonds ◽  
Oxalic Acid ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Crystal And Molecular Structure ◽  
Unit Cell ◽  
Infrared And Raman Spectra ◽  
O 18 ◽  
Stoichiometric Complex

A stoichiometric complex of formula (COOH)2•2H2O•18-crown-6 has been obtained from oxalic acid and the macrocyclic polyether 18-crown-6. The crystals of the complex have a monoclinic unit cell and belong to the P21/c space group. The components in the adduct are linked through hydrogen bonds in a polymer-like fashion: -crown–H2O–HOOCCOOH–OH2–crown–, where the oxalic acid molecules are present in two distinct disordered orientations. The infrared and Raman spectra of the complex are also reported and interpreted.

Polarized .pi.-frontier molecular orbitals. A method for predicting diastereofacial selectivities

1993 ◽  
Vol 115 (10) ◽  
pp. 4024-4030 ◽  
Author(s):  
Xiao Ling Huang ◽  
J. J. Dannenberg ◽  
Miquel Duran ◽  
Juan Bertran
Keyword(s):  
Molecular Orbitals ◽  
Frontier Molecular Orbitals
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