A Detailed Classification of Three-Centre Two-Electron Bonds
Sharon Priya Gnanasekar A and Elangannan Arunan
A B
+ Author Affiliations
- Author Affiliations
A Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India.
B Corresponding author. Email: arunan@iisc.ac.in
Australian Journal of Chemistry 73(8) 767-774 https://doi.org/10.1071/CH19557
Submitted: 28 October 2019 Accepted: 25 November 2019 Published: 10 April 2020
Abstract
We evaluate the three-centre two-electron (3c-2e) bonds using atoms in molecules (AIM) and natural bond orbital (NBO) theoretical analyses. They have been classified as ‘open (V)’ or ‘closed (Δ)’, depending on how the three centres were bonded. Herein, we show that they could be classified as V, L, Δ, Y, T and I (linear) arrangements depending on the way the three centres are bonded. These different structures are found in B2H6 (V), CH5+ (V), Me-C2H2+ (L), B3+ (Δ), C3H3+ (Δ), H3+ (Y), 2-norbornyl+ (T), SiH5+ (T), and Al2H7− (I). Our results suggest that CH3Li2+ does not contain a 3c-2e bond according to NBO analysis. Therefore, we propose that 3c-2e bonds are classified more accurately as V, L, Δ, Y, T, or I, based on the electron density topology.
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