Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds
-
Janet Elaine Del Bene
Abstract
A systematic ab initio investigation has been carried out to determine the structures, binding energies, and spin-spin coupling constants of ternary complexes X:HBO:Z for X, Z= LiH, HNC, HF, HCN, HCl, ClF, and HBO. All complexes X:HBO:Z are linear with C∞ v symmetry, except for HCl:HBO:Z and ClF:HBO:Z which have Cs symmetry, thereby reflecting the structures of the corresponding X:HBO and HBO:Z complexes. Cooperative effects on energies are synergistic in all ternary complexes. The enhanced binding energies of complexes X:HBO:Z correlate with the binding energies of the X:HBO and HBO:Z complexes. Coupling constants 1J(B-H) and 2hJ(B-A) across B-H···sA hydrogen bonds correlate with the B-A distance, and exhibit synergistic effects due to the presence of Z. 1hJ(H-A) indicates that these bonds have little proton-shared character. Coupling constants across D-H···sO hydrogen bonds, H-Li···sO lithium bonds, and F-Cl···sO halogen bonds are also sensitive to the synergistic effects arising from the presence of X. D-H···sO hydrogen bonds in ternary complexes are traditional (normal) hydrogen bonds.
© by Oldenbourg Wissenschaftsverlag, München, Germany
Articles in the same Issue
- Editorial
- Biography of Prof. Dr. Hans-Heinrich Limbach
- Alumni and long term guests of the Limbach group
- NMR and FT-IR Studies on the Association of Derivatives of Thymidine, Adenosine, and 6-N-Methyl-Adenosine in Aprotic Solvents
- Competition between Hydrogen Bonds and Lewis Acid-Base Interactions in the Equilibria between Bis(pentafluorophenyl)borinic Acid and Pyridine: Insights from NMR, Diffractometric and Computational Studies
- Energy Analysis of Competing Non-Covalent Interaction in 1:1 and 1:2 Adducts of Collidine with Benzoic Acids by Means of X-Ray Diffraction
- A TT Dinucleotide with a Nonionic Silyl Backbone: Impact on Conformation and H-Bond Mediated Base Pairing as Studied by Low-Temperature NMR
- Oxygen and Hydrogen Isotopic Preference in Hydration Spheres of Chloride and Sulfate Ions
- Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds
- The Structure and Dynamic Properties of 1H-Pyrazole-4-Carboxylic Acids in the Solid State
- Acridine – a Promising Fluorescence Probe of Non-Covalent Molecular Interactions
- First Example of Hydrogen Bonding to Platinum Hydride
- Interaction of Hydrogen with a Cobalt(0001) Surface
- Immobilization and Characterization of RuCl2(PPh3)3 Mesoporous Silica SBA-3
- Secondary Isotope Effects on 13C and 15N Chemical Shifts of Schiff Bases Revisited
- Analysis of Nutation Patterns in Fourier-Transform NMR of Non-Thermally Polarized Multispin Systems
- The Structure of Supercooled Water and the Mechanism of Homogeneous Nucleation of Ice Ih
- Probing Small Protonated Water Clusters in Acetonitrile Solutions by 1H NMR
- Double Hydrogen Transfer in Low Symmetry Porphycenes
- Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry
Articles in the same Issue
- Editorial
- Biography of Prof. Dr. Hans-Heinrich Limbach
- Alumni and long term guests of the Limbach group
- NMR and FT-IR Studies on the Association of Derivatives of Thymidine, Adenosine, and 6-N-Methyl-Adenosine in Aprotic Solvents
- Competition between Hydrogen Bonds and Lewis Acid-Base Interactions in the Equilibria between Bis(pentafluorophenyl)borinic Acid and Pyridine: Insights from NMR, Diffractometric and Computational Studies
- Energy Analysis of Competing Non-Covalent Interaction in 1:1 and 1:2 Adducts of Collidine with Benzoic Acids by Means of X-Ray Diffraction
- A TT Dinucleotide with a Nonionic Silyl Backbone: Impact on Conformation and H-Bond Mediated Base Pairing as Studied by Low-Temperature NMR
- Oxygen and Hydrogen Isotopic Preference in Hydration Spheres of Chloride and Sulfate Ions
- Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z, with X, Z=LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds
- The Structure and Dynamic Properties of 1H-Pyrazole-4-Carboxylic Acids in the Solid State
- Acridine – a Promising Fluorescence Probe of Non-Covalent Molecular Interactions
- First Example of Hydrogen Bonding to Platinum Hydride
- Interaction of Hydrogen with a Cobalt(0001) Surface
- Immobilization and Characterization of RuCl2(PPh3)3 Mesoporous Silica SBA-3
- Secondary Isotope Effects on 13C and 15N Chemical Shifts of Schiff Bases Revisited
- Analysis of Nutation Patterns in Fourier-Transform NMR of Non-Thermally Polarized Multispin Systems
- The Structure of Supercooled Water and the Mechanism of Homogeneous Nucleation of Ice Ih
- Probing Small Protonated Water Clusters in Acetonitrile Solutions by 1H NMR
- Double Hydrogen Transfer in Low Symmetry Porphycenes
- Nuclear Spin Selective Torsional States: Implications of Molecular Symmetry
