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Understanding Trends in Molecular Bond Angles.

Gerrit-Jan Linker^1,2, Piet Th van Duijnen³, Ria Broer¹

¹Zernike Institute for Advanced Materials , University of Groningen , 9712 CP , Groningen , The Netherlands.

The Journal of Physical Chemistry. A

|January 28, 2020

Summary

This summary is machine-generated.

This study reveals trends in bond angles for triatomic molecules. Bond angles decrease with more polarizable central atoms and increase with more polarizable outer atoms, validating a classical model.

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Area of Science:

Inorganic Chemistry
Computational Chemistry
Physical Chemistry

Background:

Understanding molecular geometry is crucial in chemistry.
Triatomic molecules (A2B) exhibit diverse bond angles.
Predictive models for bond angles are valuable.

Purpose of the Study:

To systematically investigate trends in bond angles for symmetric A2B triatomic molecules.
To correlate bond angles with atomic polarizability.
To validate the extended Debye polarizability model.

Main Methods:

Analysis of over a thousand symmetric A2B triatomic molecules.
Utilizing experimental bond angle data from literature.
Employing quantum chemical methods for molecular geometry optimization when experimental data is unavailable.

Main Results:

Identified two key trends in A-B-A bond angles based on atomic polarizability.
Bond angle decreases as central atom (B) polarizability increases.
Bond angle increases as outer atoms (A) polarizability increases.

Conclusions:

The study validates the extended Debye polarizability model for chemical bond angles.
Atomic polarizability is a significant factor influencing bond angles in A2B molecules.
Findings apply to main group elements up to the sixth period.