Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides | Zendy

Monica Vasiliu | Zendy; Kirk A. Peterson | Zendy; Karl O. Christe | Zendy; David A. Dixon | Zendy

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Electronic Structure Predictions of the Energetic Properties of Tellurium Fluorides

Author(s) -

Monica Vasiliu,

Kirk A. Peterson,

Karl O. Christe,

David A. Dixon

Publication year - 2019

Publication title -

inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.348

H-Index - 233

eISSN - 1520-510X

pISSN - 0020-1669

DOI - 10.1021/acs.inorgchem.8b03235

Subject(s) - chemistry , affinities , tellurium , electron affinity (data page) , standard enthalpy of formation , chalcogen , ionization energy , bond dissociation energy , dissociation (chemistry) , ionization , thermochemistry , computational chemistry , fluoride , ion , crystallography , molecule , stereochemistry , inorganic chemistry , organic chemistry

The heats of formation, bond dissociation energies (BDEs), fluoride affinities (FA), fluorocation affinities (FCA), electron affinities (EA), and ionization energies (IP) of TeF n ( n = 1-6) have been predicted using the Feller-Peterson-Dixon (FPD) approach. To benchmark the approach, the bond dissociation energies of Te 2 and TeO, the heats of formation of Te 2 , TeH 2 , TeO, and TeO 2 , and the electron affinity for TeO and TeO 2 were calculated as there are experimental thermodynamic data available for these tellurium compounds, which allow confirmation of the heat of formation of Te gas as Δ H f,0K (Te) = 50.7 ± 0.6 kcal/mol. Spin-orbit corrections are required for good results and cannot be ignored. A comparison among fluoride affinities, fluorocation affinities, electron affinities, and ionization energies of TeF n and SeF n is reported.

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