Static and Dynamical Quantum Studies of CX(3)-AlX(2) and CSiX(3)-BX(2) (X = F, Cl, Br) Complexes with Hydrocyanic Acid: Unusual Behavior of Strong π-Hole at Triel Center

The set of TX(3)-TrX(2) (T = C, Si, Ge; Tr = B, Al, Ga; X = F, Cl, Br) molecules offers a rather unique opportunity to study both σ-hole and π-hole dimerization on the tetrel and triel ends, respectively. According to the molecular electrostatic potential (MEP) distribution, the π-hole extrema (acid...

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Detalles Bibliográficos
Autores principales: Michalczyk, Mariusz, Wojtkowiak, Kamil, Panek, Jarosław J., Jezierska, Aneta, Zierkiewicz, Wiktor
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10177972/
https://www.ncbi.nlm.nih.gov/pubmed/37175586
http://dx.doi.org/10.3390/ijms24097881

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10177972/
https://www.ncbi.nlm.nih.gov/pubmed/37175586
http://dx.doi.org/10.3390/ijms24097881

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