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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

15.7K
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...
15.7K
Hydrogen Bonds00:26

Hydrogen Bonds

135.9K
Hydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
135.9K
Intermolecular Forces03:13

Intermolecular Forces

75.5K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
75.5K
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

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Effect of Lone Pairs of Electrons on Molecule Geometry
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Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

Lewis Structures of Molecular Compounds and Polyatomic Ions

47.4K
To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding

Tobias Zentel1, Oliver Kühn1

  • 1Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.

The Journal of Chemical Physics
|December 18, 2016
PubMed
Summary

Density functional based tight binding (DFTB) accurately models hydrogen bond dynamics and infrared spectroscopy in ionic liquids. This reliable method quantifies geometric correlations and identifies hydrogen bonding signatures.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Spectroscopy

Background:

  • Protic ionic liquids exhibit complex hydrogen bond dynamics.
  • Accurate computational methods are needed to study these dynamics and their spectroscopic signatures.
  • Density Functional Theory (DFT) is computationally expensive for large systems.

Purpose of the Study:

  • To assess the applicability of the Density Functional based Tight Binding (DFTB) method for hydrogen bond dynamics and IR spectroscopy.
  • To validate DFTB against high-level quantum chemistry methods.
  • To investigate geometric correlations and hydrogen bonding in triethylammonium nitrate.

Main Methods:

  • Density Functional based Tight Binding (DFTB) calculations.
  • Coupled Cluster (CC) theory for comparison.
  • Analysis of potential energy curves for proton transfer.
  • Geometric correlation analysis using Pauling's bond order model.
  • Infrared (IR) absorption spectra calculation and analysis.

Main Results:

  • DFTB accurately reproduces potential energy curves for proton transfer compared to CC theory.
  • DFTB simulations reveal significant geometric correlations in hydrogen bond dynamics.
  • DFTB-derived IR spectra show characteristic signatures of hydrogen bonding in the NH-stretching and far IR regions.

Conclusions:

  • DFTB is a reliable and computationally efficient method for studying hydrogen bond dynamics and IR spectroscopy in protic ionic liquids.
  • DFTB provides quantitative insights into geometric correlations and hydrogen bonding characteristics.
  • The findings support the use of DFTB for larger-scale simulations of ionic liquid systems.