Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, Quality Control of H-Ala-OiPr, 39825-33-7, Name is H-Ala-OiPr, SMILES is C[C@H](N)C(OC(C)C)=O, belongs to pyridazines compound. In a document, author is Esme, A., introduce the new discover.
Spectroscopic (FT-IR, FT-Raman, UV-Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4-pyridazinecarboxylic acid by HF and DFT methods
In this study, the Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 4-pyridazinecarboxylic acid (4PCA) in solid phase were recorded and analyzed. Quantum chemical calculations of the optimized molecular structure, energies, conformational, UV-Vis, nonlinear optical (NLO) and natural bond orbital (NBO) analysis, molecular surfaces, Mulliken charges, and vibrational studies for 4PCA were performed using the ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. Obtained results on the geometric structure and vibrational frequencies are compared with observed data. The dimeric structure of 4PCA with DFT/B3LYP/6-311++G(d,p) level caused by the shifts of O-H and C=O bands in the vibrational spectra of 4PCA were also studied. Moreover, the spectroscopic and theoretical results were compared with the corresponding properties for monomeric and dimeric structures of 4PCA. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies also confirm that charge transfer occurs within the molecule. NBO analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. The detailed vibrational assignments were performed with the HF and DFT calculations, and the potential energy distribution (PED) was obtained by the Vibrational Energy Distribution Analysis (VEDA4) program. (C) 2017 Published by Elsevier B.V.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 39825-33-7. Quality Control of H-Ala-OiPr.
Reference:
Pyridazine – Wikipedia,
,Pyridazine | C4H4N2 – PubChem