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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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Negative Additive Manufacturing of Complex Shaped Boron Carbides
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Boron-nitrogen dative bond.

Carina F Pupim1, Anderson J L Catão1, Alejandro López-Castillo2

  • 1Chemistry Department, Universidade Federal de São Carlos (UFSCar), São Carlos, SP, 13560-970, Brazil.

Journal of Molecular Modeling
|September 20, 2018
PubMed
Summary
This summary is machine-generated.

This study theoretically analyzes organic molecules and their inorganic counterparts, replacing carbon with boron and nitrogen. It reveals dative bonds (BN) are weaker and longer than carbon-based bonds, with stability favoring weaker BN bonds.

Keywords:
Boron–nitrogen bondCovalent x dative bondsDative bondFunctional group

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Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Organic Chemistry

Background:

  • Organic molecules are foundational in chemistry.
  • Exploring inorganic analogs offers new insights into bonding and reactivity.
  • Substitution of carbon with boron and nitrogen presents unique chemical properties.

Purpose of the Study:

  • To theoretically analyze organic molecules and their inorganic analogs.
  • To investigate the impact of substituting carbon atoms with boron and nitrogen.
  • To compare the properties of dative bonds (BN) with traditional covalent bonds.

Main Methods:

  • Density Functional Theory (DFT) with B3-LYP/TZVPP functional.
  • Coupled Cluster (CC2) method with TZVPP basis set.
  • Theoretical analysis of energies, bond lengths, population, and bond order.

Main Results:

  • Dative boron-nitrogen (BN) bonds are longer and weaker than carbon-carbon bonds.
  • BN bonds exhibit pi character in double and triple bond configurations.
  • The position of the functional group (bonded to B or N) influences BN bond strength and length.
  • Isomers with weaker BN bonds were found to be more stable.

Conclusions:

  • Substitution of carbon with boron and nitrogen significantly alters molecular properties.
  • Dative BN bonds display distinct characteristics compared to covalent C-C bonds.
  • The stability of BN-containing molecules is influenced by the specific bonding arrangement and functional group attachment.