Safety of 5,5′-Dimethyl-2,2′-bipyridine. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 5,5′-Dimethyl-2,2′-bipyridine, is researched, Molecular C12H12N2, CAS is 1762-34-1, about Theoretical and experimental study of torsional potentials, molecular structure (monomer and dimer), vibrational analysis and molecular characteristics of some dimethyl bipyridines. Author is Ravindranath, L.; Reddy, B. Venkatram.
This study deals with the determination of torsional potentials, mol. geometry in monomer and dimer form and vibrational assignments of 4,4′-dimethyl-2,2′-bipyridine (4DB); 5,5′-dimethyl-2,2′-bipyridine (5DB); and 6,6′-dimethyl-2,2′-bipyridine (6DB) using quantum chem. calculations carried out by d. functional theory (DFT) employing B3LYP functional in conjunction with 6-311++G(d,p) basis set. Existence of inter-mol. hydrogen bonds was predicted. Fourier Transform IR (FTIR) and Fourier Transform Raman (FT-Raman) spectra were recorded and vibrational anal. of the mols. was made using potential energy distribution (PED) and eigen vectors obtained in the computations. Observed and calculated frequencies agreed with an rms error 9.20, 8.21, and 8.33 cm-1 for 4DB, 5DB, and 6DB, resp. 1H and 13C NMR spectra were simulated using time-dependent DFT ; compared with the recorded exptl. spectra of the samples in Chloroform-d (CDCl3) solvent and observed that the chem. shifts agree well with their theor. counterparts. Electronic transitions were analyzed using exptl. and simulated UV-Vis spectra of the three mols. Mol. characteristics like HOMO-LUMO; thermodn. parameters; and mol. electrostatic surface potential (MESP) quantified with natural charges obtained by NBO anal. are also investigated.
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