Premium
Composite Methods and DFT Investigations of the Structures, Vibrational Frequencies and Energies of SF 5 OOX (X=H, F and Cl) and their Anions
Author(s) -
LorettVelásquez Vaneza,
MartínezBernal Jessica Andréa,
Pieffet Gilles Paul,
BuendíaAtencio Cristian
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201903115
Subject(s) - bond dissociation energy , dissociation (chemistry) , adiabatic process , density functional theory , molecule , chemistry , standard enthalpy of formation , materials science , bond energy , computational chemistry , thermodynamics , physics , organic chemistry
A complete characterization of the vibrational modes has been performed for neutral and anionic pentafluorosulfur peroxides SF 5 OOX (X=H, F, and Cl) structures using density functional theory (DFT). The adiabatic electron affinity, bond dissociation energy and heat of formation of neutral pentafluorosulfur peroxides molecules were calculated using several G n methods, starting from geometries optimized with B3LYP, M06‐2X and MP2 levels of theory. The most accurate enthalpies at 298 K for SF 5 OOH, SF 5 OOF, and SF 5 OOCl are obtained with the G4 level of theory and were used as a reference. S−F and S−Cl bonds present low energy of dissociation compared to the S−H bond. This makes possible a dissociative electron attachment (DEA) of the S−X bond (with X=F, Cl) represented by the SF 5 OO−X + e‐ → SF 5 OO − + X − reaction, while a S−H dissociation presents a low probability. This work provides crucial energetic data to improve the chemical information and characterization of these structures previously obtained through experimental studies.