Boron-nitrogen dative bond

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.