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Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study
Author(s) -
Zaccaria Francesco,
Wolters Lando P.,
Fonseca Guerra Célia,
Orian Laura
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24383
Subject(s) - chalcogen , tellurium , density functional theory , selenium , benchmark (surveying) , computational chemistry , reactivity (psychology) , chemistry , electronic structure , quantum chemical , quantum chemistry , molecule , materials science , organic chemistry , supramolecular chemistry , medicine , alternative medicine , geodesy , pathology , geography
Selenium based diaryl dichalcogenides are compounds that are receiving attention in organic synthesis as eco‐friendly oxidation agents as well as in pharmaceutical chemistry, where, together with tellurium‐based derivatives, are appealing drugs mainly for their antioxidant properties. A benchmark study to establish optimal density functional theory (DFT) methods for the description of their molecular and electronic structure as well as for their energetics is presented here. Structural features, such as the orientation of the phenyl rings, as well as energetic aspects, i.e., the chalcogen‐chalcogen bond strength, are discussed, with the aim of applying the novel insights to quantum mechanics‐based investigations of their reactivity and to facilitate drug design. © 2016 Wiley Periodicals, Inc.