Comments on "Planar Tetracoordinate Hydrogen: Pushing the Limit of Multicentre Bonding".
Angew Chem Int Ed Engl
; 63(22): e202400927, 2024 May 27.
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| ID: mdl-38570886
ABSTRACT
In a recent communication (Angew. Chem. Int. Ed. 2024, 63, e202317312), Kalita etâ
al. studied In4H+ system within the frame of single-reference approximation (SRA) and found that the global energy minimum (1 a) adopted the singlet state and a planar tetracoordinate hydrogen (ptH), while the second lowest isomer (1 b) located 3.0â
kcal/mol above 1 a and adopted the triplet state as well as non-planar structure with a quasi-ptH. They assessed the reliability of SRA by checking the T1-diagnostic values of coupled cluster calculations. However, according to our multi-configurational second-order perturbation theory calculations at the CASPT2(12,13)/aug-cc-pVQZ (aug-cc-pVQZ-PP for In) level, both 1 a and 1 b exhibit obvious multi-referential characters, as reflected by their largest reference coefficients of 0.928 (86.1 %) and 0.938 (88.0 %), respectively. Moreover, 1 b is 5.05â
kcal/mol lower than 1 a at this level, that is, what can be observed in In4H+ system is the quasi-ptH.
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Angew Chem Int Ed Engl
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2024
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