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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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Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
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Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
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Updated: Oct 19, 2025

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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Halogen Bonding Propensity in Solution: Direct Observation and Computational Prediction.

Taylor A Bramlett1, Adam J Matzger1,2

  • 1Department of Chemistry, University of Michigan, 930 North University Ave, Ann Arbor, MI, 48109, USA.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|September 21, 2021
PubMed
Summary
This summary is machine-generated.

Electrostatic potential predictions fall short for halogen bonding (XB). Experimental data and computational analysis reveal charge transfer is key, accurately predicting interaction strength in solution.

Keywords:
Raman spectroscopydensity functional calculationshalogen bondingnoncovalent interactionssolution phase

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Area of Science:

  • Supramolecular Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Halogen bonding (XB) interactions are crucial in supramolecular chemistry.
  • Electrostatic potential (ESP) predictions are commonly used but have limitations in accurately predicting XB strength.
  • A discrepancy exists between ESP-based predictions (ΔVs) and computed binding energies (ΔEbind).

Purpose of the Study:

  • To experimentally determine the relative strength of halogen bonding interactions in solution.
  • To investigate the limitations of ESP predictions for XB donors and acceptors.
  • To elucidate the contributions of different factors to halogen bond energy.

Main Methods:

  • Raman spectroscopy was used to observe complexes formed between iodobenzene-derived XB donors and pyridine XB acceptors in solution.
  • Computed gas phase binding energy (ΔEbind) was evaluated.
  • Absolutely-localized molecular orbital energy decomposition analysis (ALMO-EDA) was employed to deconvolve energy contributions.

Main Results:

  • Experimental data confirmed that computed binding energy (ΔEbind) accurately predicts interaction strength.
  • Charge transfer (CT) interactions were identified as a prominent contributor to halogen bonding energy.
  • Iodopentafluorobenzene (IPFB) complexes showed stronger interactions than 1-iodo-3,5-dinitrobenzene (IDNB) complexes, despite similar ESP values.

Conclusions:

  • ESP predictions are insufficient for quantitatively predicting halogen bond strength due to uncaptured variables.
  • Charge transfer plays a significant role in the energetics of halogen bonding.
  • Combining experimental spectroscopy with computational methods like ALMO-EDA provides a more accurate understanding of halogen bonding in solution.