Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex.
In this manuscript we report high-level ab initio (RI-MP2(full)/6-31++G**) and DFT (B3LYP/ 6-31++G** and MPWB1K/6-31++G**) calculations on complexes between the bis(arene)chromium complex (eta6-C6H6)(eta6C6F6)Cr(0) (1) and cations/anions. This interesting molecule 1, which is synthetically available, exhibits a dual binding mode to anions and cations, with interaction energies similar to those previously reported for benzene with cations and hexafluorobenzene with anions. In addition, the simultaneous interaction with cations and anions is also studied.
Alkorta
Ibon
I
Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
Quiñonero
David
D
Garau
Carolina
C
Frontera
Antonio
A
Elguero
José
J
Deyà
Pere M
PM
D000465:Algorithms; D000838:Anions / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry; D001665:Binding Sites; D002412:Cations / Q000737:chemistry*; D002857:Chromium / Q000737:chemistry*; D005466:Fluorocarbons / Q000737:chemistry; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D009942:Organometallic Compounds / Q000737:chemistry*
D000838:Anions; D002412:Cations; D005466:Fluorocarbons; D009942:Organometallic Compounds; D002857:Chromium; C003005:hexafluorobenzene; D001554:Benzene