title: Removal of mercury from the environment: a quantum-chemical study with the normalized elimination of the small component method.
abstract: 1,3-Benzenediamidoethanethiolatemercury [BDT-Hg or BD(S)-Hg] and its derivatives are investigated utilizing the Dirac exact relativistic normalized elimination of the small component method in connection with B3LYP, CCSD(T), and polarizable continuum calculations. It is shown that the chelating energy of BDT-Hg can be significantly increased by replacing sulfur with selenium or tellurium, thus leading to BD(Se)-Hg or BD(Te)-Hg. In this particular case, the chalcogenophilicity of mercury increases from S to Te because increasing the E-Hg bond lengths leads to a reduction of ring strain. Various possibilities of increasing the metal (M) chelating strength in BDT-M complexes are investigated, and suggestions for new chelating agents based on the BDT-M template are made.
authors: Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.
authors: Wenli
authors: W
authors: Zou
authors: Michael
authors: M
authors: Filatov
authors: David
authors: D
authors: Atwood
authors: Dieter
authors: D
authors: Cremer
mesh_terms: D004785:Environmental Pollutants / Q000737:chemistry*; D006112:Gravitation; D008628:Mercury / Q000302:isolation & purification*; D015394:Molecular Structure; D011789:Quantum Theory; D012815:Signal Processing, Computer-Assisted
chemical_list: D004785:Environmental Pollutants; D008628:Mercury