Theoretical and experimental investigation of NMR, IR and UV-visible spectra of hydroxyl-substituted-4-chloromethylcoumarin derivatives was written by Loarueng, Chutipapha;Boekfa, Bundet;Jarussophon, Suwatchai;Pongwan, Pawinee;Kaewchangwat, Narongpol;Suttisintong, Khomson;Jarussophon, Nongpanga. And the article was included in ARKIVOC (Gainesville, FL, United States) in 2019.Electric Literature of C6H9ClO3 The following contents are mentioned in the article:
UV-Visible, FTIR and NMR exptl. and theor. spectral results have been compared for five substituted-4-chloromethylcoumarin derivatives (6-OH, 7-OH, 6,7-di-OH, 7,8-di-OH and 5,7-di-OH-substituted-4-chloromethylcoumarins). The theor. investigation was conducted using d. functional theory (DFT), namely the M06-2X functional form with 6-311 + G(2df,2p) basis set. The 13C-NMR and 1H-NMR chem. shifts, vibrational spectra and MOs of the excited states were calculated based on their optimized geometries. The calculated values were found to have close agreement with the exptl. values. The theor. data are useful and could be important in the proper selection of compounds as intermediates for different chem. applications and modifications. This study involved multiple reactions and reactants, such as Ethyl 4-chloro-3-oxobutanoate (cas: 638-07-3Electric Literature of C6H9ClO3).
Ethyl 4-chloro-3-oxobutanoate (cas: 638-07-3) belongs to organic chlorides. Organic chlorides are compounds containing a carbon-chlorine bond, which are widely used in the oil field as a wax dissolver. Alkyl chlorides are versatile building blocks in organic chemistry. While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available.Electric Literature of C6H9ClO3
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics