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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Amino acids form strongly bound anions when substituted with superhalogen ligands
Iwona Sieradzan1, Iwona Anusiewicz
1Department of Chemistry, University of Gdańsk, Sobieskiego 18, 80-952 Gdańsk, Poland.
Abstract:
The properties of AA-Y(-) anions (where AA = cysteine, aspartic acid, lysine; Y = BF3, PF5) were investigated at the ab initio Outer Valence Green's Function (OVGF)∕6-311++G(3df,3pd)∕∕MP2∕6-311++G(d,p) level of theory. It is shown that introducing a superhalogen-like substituent to an amino acid (i.e., Cys, Asp, and Lys) results in obtaining molecules that bind an excess electron relatively strongly. The electronic stabilities of such resulting daughter anions are predicted to be substantial (5.3-6.9 eV).
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