Understanding Trends in Molecular Bond Angles

Gerrit-Jan Linker*, P.Th. van Duijnen, R. Broer

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)
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Trends in bond angle are identified in a systematic study of more than a thousand symmetric A2B triatomic molecules. We show that, in series where atoms A and B are each varied within a group, the following trends hold: (1) the A–B–A bond angle decreases for more polarizable central atoms B, and (2) the A–B–A angle increases for more polarizable outer atoms A. The physical underpinning is provided by the extended Debye polarizability model for the chemical bond angle, hence our present findings also serve as validation of this simple classical model. We use experimental bond angles from the literature and, where not available, we optimize molecular geometries with quantum chemical methods, with an open mind with regards to the stability of these molecules. We consider main group elements up to and including the sixth period of the periodic table.
Original languageEnglish
Pages (from-to)1306-1311
JournalThe journal of physical chemistry A
Issue number7
Publication statusPublished - 20 Feb 2020


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