Electric Literature of 496-41-3, 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.In a document type is Article, and a compound is mentioned, 496-41-3, Benzofuran-2-carboxylic acid, introducing its new discovery.
Synthesis, Characterization, Crystal structure and DFT calculations of 1-benzofuran-2-carboxylic acid
In this study, 1-benzofuran-2-carboxylic acid was synthesized and characterized by FT-IR,1HNMR and single crystal XRD analysis. The compound crystallizes in monoclinic system with space group P21/n and Z = 4. Its vibrational frequencies and optimized geometric parameters has been calculated using DFT method with UB3LYP/6-31G (d, p) basis sets by Gaussian 03 software. The calculated vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were compared with experimentally measured values and found to be in good agreement with each other. Additionally, molecular electrostatic potential maps, density of states, frontier molecular orbitals and the other related molecular energy values have been evaluated using the same theoretical calculations.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.Electric Literature of 496-41-3. In my other articles, you can also check out more blogs about 496-41-3
Reference£º
Benzofuran – Wikipedia,
Benzofuran | C8H1853O – PubChem