Li6E5Li6: Tetrel Sandwich Complexes with 10‐π‐Electrons

Author:

Inostroza Diego12ORCID,Leyva‐Parra Luis12ORCID,Pino‐Rios Ricardo34ORCID,Solar‐Encinas José12ORCID,Vásquez‐Espinal Alejandro34ORCID,Pan Sudip5ORCID,Merino Gabriel6ORCID,Yañez Osvaldo7ORCID,Tiznado William1ORCID

Affiliation:

1. Centro de Química Teórica & Computacional (CQT&C) Facultad de Ciencias Exactas Departamento de Ciencias Químicas Universidad Andrés Bello Avenida República 275 8370146 Santiago de Chile Chile

2. Doctorado en Fisicoquímica Molecular Facultad de Ciencias Exactas Universidad Andres Bello Avenida República 275 8370146 Santiago Chile

3. Instituto de Estudios de la Salud Universidad Arturo Prat 1100000 Iquique Chile

4. Química y Farmacia, Facultad de Ciencias de la Salud Universidad Arturo Prat Casilla 121 1100000 Iquique Chile

5. Institute of Atomic and Molecular Physics Jilin University 130023 Changchun China

6. Departamento de Fisica Aplicada Centro de Investigacion y de Estudios Avanzados Merida Km. 6 Antigua carretera a Progreso Apdo. Postal 73, Cordemex 97310 Mérida Yuc. México

7. Núcleo de Investigación en Data Science Facultad de Ingeniería y Negocios Universidad de las Américas 7500000 Santiago Chile

Abstract

AbstractWhen (4n +2) π‐electrons are located in single planar ring, it conventionally qualifies as aromatic. According Hückel's rule, systems possessing ten π‐electrons should be aromatic. Herein we report a series of D5h Li6E5Li6 sandwich structures, representing the first global minima featuring ten π‐electrons E510− ring (E=Si−Pb). However, these π‐electrons localize as five π‐lone‐pairs rather than delocalized orbitals. The high symmetry structure achieved is a direct consequence of σ‐aromaticity, particularly favored in elements from Si to Pb, resulting in a pronounced diatropic ring current flow that contributes to the enhanced stability of these systems.

Funder

Agencia Nacional de Investigación y Desarrollo

Publisher

Wiley

Subject

General Medicine

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