Structures and Enthalpies of Formation in the Gas Phase of the Most Toxic Polychlorinated
Dibenzo-<i>p</i>-dioxins. A DFT Study
Luis A. León
Rafael Notario
Jairo Quijano
Claudia Sánchez
10.1021/jp025602e.s001
https://acs.figshare.com/articles/journal_contribution/Structures_and_Enthalpies_of_Formation_in_the_Gas_Phase_of_the_Most_Toxic_Polychlorinated_Dibenzo-_i_p_i_-dioxins_A_DFT_Study/3724101
A theoretical study on the molecular and electronic structures and the enthalpies of formation of several
polychlorinated dibenzo-<i>p</i>-dioxins, PCDDs, has been carried out using DFT at the B3LYP/6-31G(d) and
B3LYP/6-311+G(3df,2p)//B3LYP/6-31G(d) levels of theory. The calculated molecular structures are planar
in all of the studied PCDDs, in agreement with the available X-ray diffraction data. NBO charges, and HOMO
and LUMO energies have also been obtained and discussed. The enthalpies of formation have been calculated
through isodesmic reactions, and the
values obtained have been compared with the few available
experimental values and with values estimated by other authors using semiempirical methods or group additivity
approaches.
2002-06-20 00:00:00
B 3LYP levels
dioxin
HOMO
group additivity approaches
NBO charges
Toxic Polychlorinated Dibenzo
isodesmic reactions
Gas Phase
DFT Study
B 3LYP
enthalpie
formation
PCDD
polychlorinated dibenzo
LUMO energies