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Related Concept Videos

Alkyl Halides02:45

Alkyl Halides

22.1K
Structural Properties
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...
22.1K
Halogens03:01

Halogens

24.2K
Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group. 
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Hydrogen Bonds01:04

Hydrogen Bonds

16.2K
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...
16.2K
Hydrogen Bonds00:26

Hydrogen Bonds

136.3K
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....
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Valence Bond Theory02:45

Valence Bond Theory

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Overview of Valence Bond Theory
51.5K
Valence Bond Theory02:42

Valence Bond Theory

11.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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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

Published on: March 24, 2018

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Halogen Bonds: Benchmarks and Theoretical Analysis.

Sebastian Kozuch1, Jan M L Martin1,2

  • 1Department of Organic Chemistry, Weizmann Institute of Science, IL-76100 Rehovot, Israel.

Journal of Chemical Theory and Computation
|November 20, 2015
PubMed
Summary
This summary is machine-generated.

Accurate computational methods for studying halogen bonds (XB) were identified. High-accuracy wave function and density functional theory (DFT) methods, alongside specific basis sets and relativistic effects, are crucial for reliable XB studies.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular modeling

Background:

  • Halogen bonding (XB) is a significant noncovalent interaction.
  • Accurate prediction of XB properties requires careful selection of computational methods.

Purpose of the Study:

  • To extensively survey and evaluate wave function and density functional theory (DFT) methods for their accuracy in describing halogen bond (XB) geometries and dissociation energies.
  • To establish benchmark datasets (XB18 and XB51) for assessing computational method performance.

Main Methods:

  • Systematic evaluation of various DFT functionals, including those with high exact exchange and long-range corrections (e.g., M06-2X, ωB97XD).
  • Assessment of wave function methods, ranging from coupled-cluster singles and doubles with perturbative triples (CCSD(T)) to scaled-opposite-spin methods (SCS-MP2, SCS(MI)MP2).
  • Investigation of basis set effects (aVQZ, aVTZ+CP), basis set extrapolation techniques (CBS), and the importance of relativistic effective core potentials (ECPs).
  • Exploration of novel theoretical tools like Non-Covalent Interactions (NCI) and Natural Orbital Fukui Functions (NOFF).

Main Results:

  • DFT functionals with high exact exchange or long-range corrections, such as M06-2X and ωB97XD, demonstrated suitability for XB dimers.
  • Dispersion corrections were found to be detrimental to accuracy for XB.
  • High accuracy in wave function methods necessitates correlated treatments (e.g., CCSD(T)) or parameterized approaches.
  • Large basis sets (aVQZ, aVTZ+CP) and complete basis set (CBS) extrapolation are essential for high accuracy.
  • Relativistic ECPs are important, even for dimers involving bromine.

Conclusions:

  • The study provides a comprehensive guide for selecting appropriate computational methods for accurate halogen bond research.
  • Specific DFT functionals and wave function techniques, combined with appropriate basis sets and relativistic considerations, are recommended for reliable XB studies.
  • The findings aid in advancing the understanding and prediction of noncovalent interactions through advanced computational chemistry tools.