One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 19472-74-3, Name is 2-Bromophenylacetonitrile, formurla is C8H6BrN. In a document, author is Yadav, Krishna Kant, introducing its new discovery. HPLC of Formula: C8H6BrN.
Diethyl (2-Amino-3-Cyano-4H-Chromen-4-yl)Phosphonate and Its Halogenated Derivatives as Effective Drug: A Theoretical and an Experimental Spectroscopic Study
Theoretical calculations of geometrical structure and vibrational wavenumbers, nuclear magnetic behavior and natural bond orbital(NBO) analysis were carried out using density functional (DFT/B3LYP) method with 6-311++G(d, p) as basis set for diethyl (2-amino-3-cyano-4H-chromen-4-yl)phosphonate (DACHP;1), diethyl (2-amino-6-chloro-3-cyano-4H-chromen-4-yl)phosphonate (CDACHP;2) and diethyl (2-amino-6-bromo-3-cyano-4H-chromen-4-yl)phosphonate (BDACHP;3). The global reactivity descriptors are also calculated and compared at same level of theory for all the three molecules. The FT-IR spectra of the compounds under study were measured in their condensed state. The calculated scaled vibrational wavenumbers were found in good agreement with the experimental wavenumbers. Hyper-conjugative interactions and charge delocalization within the molecules were studied using NBO analysis to explore their stability.H-1 NMR and(13)C NMR chemical shifts of the title molecules were calculated by the GIAO method and compared with experimental results, and good correlations were accomplished. Molecular docking studies were performed for all the three molecules (1-3)to elicit their possible potential as an effective drug.
I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 19472-74-3 help many people in the next few years. HPLC of Formula: C8H6BrN.