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The Mechanism of Boron–Carbon Bond Formation in the DA Reaction of the Pyridine Adduct of Borabenzene with Acetylene: A Topological Analysis of the ELF Function and Catastrophe Theory
Autorzy
Rok wydania
2025
Czasopismo
Numer woluminu
30
Strony
2357/1-2357/36
DOI
10.3390/molecules30112357
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The mechanism of the DA cycloaddition reaction between the pyridine adduct of borabenzene and acetylene has been investigated using topological analysis of the electron localization function (ELF) and catastrophe theory (bonding evolution theory, BET). The study focuses on the differences in the electronic structures of C-C and C-B bonds during their formation. Additionally, the influence of electron density functionals with different constructions (B3LYP, CAM-B3LYP, B2PLYP, M06, M062X, and M052X) on the BET results was examined. The reaction proceeds through ten distinct phases. The B-C bond forms first, followed by the C-C bond. Significant differences were observed in the behavior of the non-bonding basins V(C) and V(B) compared to the V(C), V(C) basins, which precede the formation of the bonding basins V(B,C) and V(C,C). The use of different functionals results in quantitative variations in the lengths and positions of the reaction phases—for example, relative to the transition state structure. A possible qualitative influence on the overall picture of the reaction mechanism is suggested by the results obtained using the CAM-B3LYP and B2PLYP functionals, particularly in phases VI and VII.
Słowa kluczowe
chemical bond, reaction mechanism, Diels–Alder, topology, electron localization function, ELF, BET
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Pełny tekst licencji: https://creativecommons.org/licenses/by/3.0/pl/legalcode
Adres publiczny
http://dx.doi.org/10.3390/molecules30112357
Strona internetowa wydawcy
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