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Molecular structure, spectroscopic characterization, HOMO and LUMO analysis of 3,3 '-diaminobenzidine with DFT quantum chemical calculations
(NOV 5)
In this work, infrared, Raman and UV spectra of 3,3'-diaminobenzidine (3,3-DAB) were carried out by using density functional theory (DFF)/B3LYP method with 6-311G(d,p) basis set. FT-IR and FT-Raman spectra were recorded ...
Theoretical study on molecular structure and vibrational analysis included FT-IR, FT-Raman and UV techniques of 2,4,5-trimethylbenzoic acid (monomer and dimer structures)
(JAN 5)
Theoretical study on the structural and vibrational analysis of monomer and dimer structures of 2,4,5-trimethylbenzoic acid (2,4,5-TMBA, C10H2O2) were presented. The geometry of the molecule was fully optimized. The Fourier ...
Molecular structure investigation of neutral, dimer and anion forms of 3,4-pyridinedicarboxylic acid: A combined experimental and theoretical study
(JAN 25)
In this study, the structural and vibrational analysis of 3,4-pyridinedicarboxylic acid (3,4-PDCA) are presented using experimental techniques as FT-IR, FT-Raman, NMR, UV and quantum chemical calculations. FT-IR and Fr-Raman ...