Chemistry is an experimental science, Application In Synthesis of Pyridin-4-ol, and the best way to enjoy it and learn about it is performing experiments.Introducing a new discovery about 626-64-2, Name is Pyridin-4-ol, molecular formula is C5H5NO, belongs to pyridine-derivatives compound. In a document, author is Markova, Nadezhda, V.
Experimental and theoretical conformational studies of hydrazine derivatives bearing a chromene scaffold
A conformational study of two novel hydrazine derivatives bearing a chromene moiety was carried out using ab initio and DFT quantum chemical methods, dynamic NMR and IR spectroscopy. The theoretical calculations predict and the experimental NOESY spectra confirm the (E)-anti,anti conformation as the most stable one in solution for the compounds (N’-[(E)-(2-methyl-2H-1-benzopyran-3-yl)methylidene]benzohydrazide and 4-hydroxy-N’-[(E)-(2-methyl-2H-1-benzopyran-3-yl)methylidene]benzohydrazide). The barriers of rotation around the amide bond in the studied compounds, Delta G(not equal), are in the range of 14.8-15.9 kcal mol(-1) and were reproduced very well by the DFT calculations at the SMD/B3LYP/6-31+G(d,p) level of theory. The GIAO H-1 and C-13 chemical shifts calculated in DMSO and chloroform are in very good agreement with the experimental NMR data. (C) 2019 Elsevier B.V. All rights reserved.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 626-64-2, in my other articles. Application In Synthesis of Pyridin-4-ol.
Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem