Repozytorium
Wyszukaj
Kolekcje
Inne
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods.
Autorzy
Rok wydania
2020
Czasopismo
Numer woluminu
26
Strony
136/1-136/23
DOI
10.1007/s00894-020-04374-9
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Local nature of the boron-nitrogen (BN) bonding with different formal multiplicities (B≡N, B=N, B-N) have been investigated for 25 experimentally established organoboron molecules in both real and the Hilbert space, using topological analysis of electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) method. Each BN bond has been represented (ELF) by the bonding disynaptic attractor V(B,N), with the basin electron population between 5.72e and 1.83e, confirming possible existence of all the three bond types. A covalent character of bonding can be associated with the dative mechanism due to the V(B,N) bonding basin formed mainly (91–96%) by the N electron density. Similarly, the NBO method shows 2-center natural orbitals, consisting largely of the hybrids from the N atom. The AIM analysis yields the features typical for shared (H(3,−1)(r) < 0) and closed-shell (∇2ρ(3,−1)(r) > 0) interactions. The delocalization indices, describing electron exchanges between B and N quantum atoms, are smaller than 1.5, even for formally very short triple B≡N bonds.
Słowa kluczowe
B-N, B=N, BΞN, chemical bond, Double bond, triple bond, ELF, electron localisation, Attractor, Basin
Licencja otwartego dostępu
Licencja na prawach której można swobodnie kopiować, rozprowadzać, zmieniać i remiksować objęty prawem autorskim utwór (Utwór-przedmiot prawa autorskiego) pod warunkiem podania imienia i nazwiska autora utworu pierwotnego oraz źródła pochodzenia utworu.
Pełny tekst licencji: https://creativecommons.org/licenses/by/3.0/pl/legalcode
Adres publiczny
http://dx.doi.org/10.1007/s00894-020-04374-9
Strona internetowa wydawcy
Podobne publikacje
The nature of the triple B≡B, double, B=B, single, B–B, and one-electron, B·B boron-boron bonds from the topological analysis of electron localisation function (ELF) perspective.
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
Topological analysis of electron localisation function: unlocking the nature of B—C chemical bond. Possible existence of multiple bonds B=C and B≡C.
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
The electronic structure of molecules with the B—F and B—Cl bond in light of the topological analysis of electron localization function: possibility of multiple bonds?
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir