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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

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A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
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Noncovalent Attractions in Biomolecules02:35

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Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
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Complexation Equilibria: Overview01:23

Complexation Equilibria: Overview

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Complexation reactions take place when dative or coordinate covalent bonds form between metal ions and ligands. The compounds formed in these reactions are called coordination compounds. The number of bonds formed between the metal ion and the ligands is called its coordination number. Generally, most metal ions in an aqueous solution are solvated by water molecules and thus exist as aqua complexes.
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Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

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Bond Polarity
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Bond Energies and Bond Lengths02:49

Bond Energies and Bond Lengths

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Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
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Polyprotic Acids03:38

Polyprotic Acids

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Acids are classified by the number of protons per molecule that they can give up in a reaction. Acids such as HCl, HNO3, and HCN that contain one ionizable hydrogen atom in each molecule are called monoprotic acids. Their reactions with water are:
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Capillary Electrophoresis-based Hydrogen/Deuterium Exchange for Conformational Characterization of Proteins with Top-down Mass Spectrometry
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Quantification of secondary electrostatic interactions in H-bonded complexes.

Maria Chiara Storer1, Christopher A Hunter1

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK. herchelsmith.orgchem@ch.cam.ac.uk.

Physical Chemistry Chemical Physics : PCCP
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Summary

Predicting hydrogen bonding in complex molecules is challenging due to secondary electrostatic interactions. This study quantifies these effects and develops a computational method for accurate prediction of molecular interactions.

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Area of Science:

  • Computational Chemistry
  • Molecular Interactions
  • Physical Chemistry

Background:

  • Hydrogen bonding (H-bonding) in molecules with multiple functional groups is complex to predict.
  • Through-bond polarization and long-range electrostatic interactions significantly influence molecular interactions.

Purpose of the Study:

  • To experimentally quantify the impact of secondary electrostatic interactions on H-bonding.
  • To develop a computational method for calculating H-bond parameters that include these secondary effects.
  • To improve predictions of molecular interactions in solution.

Main Methods:

  • Experimental measurement of association constants for 1:1 H-bonded complexes.
  • Development of a computational method using ab initio Molecular Electrostatic Potential (MEP) values.
  • Calculation of MEP values on electron density isosurfaces near nuclei.

Main Results:

  • Quantified the magnitude of secondary electrostatic interactions on H-bonding.
  • Developed a computational method that accurately reproduces primary H-bonding and secondary electrostatic interactions.
  • MEP values on specific electron density isosurfaces provide accurate predictions, unlike those on the van der Waals surface.
  • Calculated H-bond parameters successfully predict properties of multiple H-bond donor/acceptor groups.

Conclusions:

  • Secondary electrostatic interactions are crucial for understanding H-bonding in multifunctional molecules.
  • The developed computational method accurately predicts solution phase complexation free energies from gas phase calculations.
  • Provides insight into factors governing interaction properties of complex molecules.