Balaganesh, Muthiah’s team published research in Physical Chemistry Chemical Physics in 23 | CAS: 18791-02-1

Physical Chemistry Chemical Physics published new progress about 18791-02-1. 18791-02-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is 2,3-Dibromopropionylchloride, and the molecular formula is C3H3Br2ClO, Name: 2,3-Dibromopropionylchloride.

Balaganesh, Muthiah published the artcilePhotodissociation of CH2BrCHBrC(O)Cl at 248 nm: probing Br2 as the primary fragment using cavity ring-down spectroscopy, Name: 2,3-Dibromopropionylchloride, the publication is Physical Chemistry Chemical Physics (2021), 23(39), 22492-22500, database is CAplus and MEDLINE.

The photodissociation of 2,3-dibromopropionyl chloride (CH2BrCHBrC(O)Cl, 2,3-DBPC) at 248 nm was carried out to study Br2 as the primary mol. product in the B3Π+0u â†?X1Σ+g transition using cavity ring-down absorption spectroscopy. The rotational spectra (v” = 0-2) were acquired and assigned with the aid of spectral simulation. It is verified that the obtained Br2 fragment is attributed to the one-photon dissociation of 2,3-DBPC and is free from contributions of secondary reactions. The vibrational ratio of the Br2 population of v(0):v(1):v(2) is equal to 1:(0.58 ± 0.12):(0.23 ± 0.09), corresponding to the Boltzmann vibrational temperature of 623 ± 38 K. The quantum yield of Br2 eliminated from 2,3-DBPC is estimated to be 0.09 ± 0.04. The dissociation pathways of 2,3-DBPC and its potential energy surfaces were calculated using d. functional theory. By employing the CCSD(T)//M062X/6-31+g(d,p) level of theory, transition state barriers and corresponding reaction energies were calculated for the Br, Cl, Br2, BrCl, HBr and HCl elimination channels. The unimol. rate constant for Br2 elimination was determined to be 2.09 x 105 s-1 using Rice-Ramsperger-Kassel-Marcus (RRKM) theory, thus explaining the small quantum yield of the Br2 channel.

Physical Chemistry Chemical Physics published new progress about 18791-02-1. 18791-02-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is 2,3-Dibromopropionylchloride, and the molecular formula is C3H3Br2ClO, Name: 2,3-Dibromopropionylchloride.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics