Characterizing magnesium bonds: main features of a non-covalent interaction

Effect of Magnesium Bond on the Competition Between Hydrogen and Halogen Bonds and the Induction of Proton and Halogen Transfer

“…So, attention is drawn to the Mg⋅⋅⋅O bonds whose BCP characteristics are presented in Figure . The positive Laplacian and energy density are comparable to those of other Lp‐MgBs, which may be characterized as a closed‐shell interaction . As one varies the X atom of MgCl 2 ⋅⋅⋅HOX from Cl up to At, there is a steady increase in both ρ BCP and ∇ 2 ρ , signs of growing bond strength.…”

“…Previous study of the magnesium bond (MgB) utilized MgCl 2 and MgBr 2 in both Lp‐MgB and π‐MgB forms. This work focuses on the former by combining MgY 2 (Y=F, Cl, and Br) with the HOX molecules mentioned above.…”

“…There are many aspects of these calculations and their accuracy can be evaluated by comparison with prior work. The Mg‐bonded complexes of MgCl 2 ⋅⋅⋅LB (LB=FH, ClH, BrH, H 2 O, H 2 S, NH 3 , PH 3 ) were compared using four different methods (B3LYP, M06‐2X, MP2, CCSD (T)), and with two different basis sets (6‐31+G(d), 6‐311+G(3df,2p)) . The MP2/6‐31+G(d) intermolecular separations were closest to the CCSD/6‐31+G(d) values .…”

“…The Mg‐bonded complexes of MgCl 2 ⋅⋅⋅LB (LB=FH, ClH, BrH, H 2 O, H 2 S, NH 3 , PH 3 ) were compared using four different methods (B3LYP, M06‐2X, MP2, CCSD (T)), and with two different basis sets (6‐31+G(d), 6‐311+G(3df,2p)) . The MP2/6‐31+G(d) intermolecular separations were closest to the CCSD/6‐31+G(d) values . The smallest average deviation of the interaction energy with respect to CCSD (T) was obtained for the MP2 method .…”

“…The calculations pointed to electrostatics and polarization as the primary stabilizing forces. A more recent study of MgBs considered the interactions between MgCl 2 and FH, ClH, BrH, H 2 O, H 2 S, NH 3 , and PH 3 , which found the strongest bond with NH 3 and H 2 O, with interaction energies exceeding 25 kcal mol −1 . MgH 2 forms a cyclic complex with LiNH 2 , which includes both a Mg⋅⋅⋅N MgB and a Li⋅⋅⋅H HB, with some elements of positive cooperativity between the two.…”