DFT studies of the electron density distribution and donor-acceptor interactions in water-soluble aminohydroximate metallamacrocyclic CaII and YIII complexes

Water-Soluble Bismuth(III) Polynuclear Tyrosinehydroximate Metallamacrocyclic Complex: Structural Parallels to Lanthanide Metallacrowns

“…Energies of copper(II) bonds with the oxime and carbonyl oxygen atoms are closer: 35.9–40.4 and 46.3–47.0 kcal/mol, respectively. In general, the bonding situation in the hydroximate chelates of the [M(15-MC Cu(II)Tyrha -5)] 3+ complexes is similar to that in the 15-metallacrowns-5 analyzed by us earlier with use of QTAIM in conjunction with the hybrid functionals τ-HCTHhyb [ 33 ] and M06 [ 29 , 42 , 43 ]. This makes the SR-PBE/rL2 calculations appropriate for description of the hydroximate 15-metallacrowns-5.…”

Synthesis and Molecular Structure of the First Metallamacrocyclic Bi(III)-Cu(II) 15-MC-5 Complex Derived from Pyrazinohydroxamic Acid

“…The bonding situation in the hydroximate groups is similar to that in the 15-MC-5 complexes of Ca 2+ and Y 3+ bearing simple glycinehydroximate ligands. [32,33] Notably, the π-contribution to the C-N(imine) bonds is higher than that to C-N(imine-Ar) in the aromatic rings (WBI 1.309, ε = 0.154). For the corresponding interactions with copper QTAIM predicts the following values of the electron density ρ(r c ) and Laplacian ∇ 2 ρ(r c ) at the BPC: ρ(r c ) = 0.110 a.u., ∇ 2 ρ(r c ) = 0.433 a.u.…”

“…[4] The first planar 15-MC-5 uranyl complex was obtained by self assembly of picolinehydroxamic acid with Cu 2+ and UO 2 2+ ions. [15] A number of MCs were prepared in a similar way in the following few years, leading to the isolation of 15-MC-5 of copper and aminohydroxamic acids encapsulating Ln 3+ , [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30] Y 3+ , [31][32][33] and non-transition metals Ca 2+ , [33][34][35] Na + , [31] Ag + , [31] Pb 2+ , [31] and Hg 2+ . [31] Following our interest in Ln(III)-Cu(II) 15-MC-5 metallacrowns with aminohydroxamic ligands, we report now on a metallamacrocyclic complex constructed from Cu 2+ and Bi 3+ metal centers and aminohydroxamic moieties.…”

Halogen bonding regulated functional nanomaterials

“…Intermolecular noncovalent interactions bear an immense technological potential owing to their versatile capability of construction of various complex supramolecular architectures which have found application in drug delivery, [1][2][3] materials engineering, 4,5 catalysis, 6,7 sensors, 6,[8][9][10] biological chemistry, [11][12][13] and many others. [14][15][16] Some prominent noncovalent interactions includes hydrogen bonding (HB), [17][18][19][20][21][22] halogen bonding (XB), 23,24 π-π interaction, [25][26][27] metal ion coordination, [28][29][30][31] hydrophobic interaction, [32][33][34][35] donor-acceptor interaction, [36][37][38] and so on. Among these noncovalent interactions, especially in the solution, XB is considered the least explored despite their promising potential in supramolecular chemistry applications.…”