Global Minimum Search and Bonding Analysis of Tl2Hx and Tl3Hy (x=0-6; y=0-5) Series

Chemphyschem. 2023 Jun 2:e202300332. doi: 10.1002/cphc.202300332. Online ahead of print.ABSTRACTA remarkable comparison of Boron and Carbon hydrides can be expressed in extremely different bonding patterns and chemical reactivity, which ultimately leads to different areas of applications. Particularly, Carbon, based on classical two-center - two-electron bonds, gives rise to organic chemistry. Oppositely, Boron produces many exotic and somewhat non-intuitive compounds collectively called non-classical structures. It's natural to expect other elements of Group 13 to possess their own unusual bonding patterns; however, our knowledge of the hydride chemistry of other elements within Group 13 is much more limited, especially for the heaviest stable element, thallium. In this work, we performed a conformational analysis of Tl2Hx and Tl3Hy (x=0-6, y=0-5) series via Coalescence Kick global minimum search algorithm, DFT, and ab initio quantum chemistry methods; we investigated the bonding pattern using the AdNDP algorithm, thermodynamic stability, and stability toward electron detachment. All found global minimum structures are classified as non-classical structures having at least one multi-center bond.PMID:37268595 | DOI:10.1002/cphc.202300332

Source: Chemphyschem - June 2, 2023 Category: Chemistry Authors: Anton S Pozdeev Pavel Rublev Alexander I Boldyrev Yi Rao Source Type: research