Awesome and Easy Science Experiments about 3326-71-4

Here is just a brief introduction to this compound(3326-71-4)Synthetic Route of C5H6N2O2, more information about the compound(2-Furoic hydrazide) is in the article, you can click the link below.

Synthetic Route of C5H6N2O2. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 2-Furoic hydrazide, is researched, Molecular C5H6N2O2, CAS is 3326-71-4, about Synthesis, structural characterization, and computational study of (E)-N’-(3,4-dimethoxybenzylidene)furan-2-carbohydrazide. Author is Mkadmh, Ahmed M.; Morjan, Rami Y.; Raftery, James; Awadallah, Adel M.; Gardiner, John M..

An efficient synthesis of the new (E)-N’-(3,4-dimethoxybenzylidene)furan-2-carbohydrazide is described. Its mol. structural features have been characterized by single crystal X-ray diffraction. Quantum chem. calculations including mol. geometry, intermol. H-bonds and vibrational frequencies were carried out for the structures to explain stability and geometry using the hybrid d. functional (DFT/B3LYP) in conjunction with 6-311 + G(d,p) basis set. The calculated structural and vibrational parameters are presented and compared with their exptl. X-ray and FTIR counterparts. The global min. and local min. ground states characteristics of the title compound and its rotamers have been theor. established through 2D potential energy scan and vibrational frequencies. Computational anal. predicted that head-to-tail E/E-dimer of the observed E-isomer has significantly stronger intermol. hydrogen bonding in solution rather than in the gaseous state. It is found that N-H and C=O vibrational bands suffering blue-shift due to intermol. hydrogen bonds (IHBs). Weak intramol. hydrogen bonds that have been detected in the monomeric form in the gaseous state and in solution are lacking in trimers and tetramers due to loss of planarity in the mol. structure. Optimization in solution clearly shows that the strength of the IHBs decreased exponentially with dielec. continuum of the solvent used. Inexistence of solvent/monomer intermol. hydrogen bonds has been explained in terms of Condensed Fukui Functions.

Here is just a brief introduction to this compound(3326-71-4)Synthetic Route of C5H6N2O2, more information about the compound(2-Furoic hydrazide) is in the article, you can click the link below.

Reference:
Benzisoxazole – Wikipedia,
Benzisoxazole – an overview | ScienceDirect Topics