Embedding a Planar Hypercoordinate Carbon Atom into a [4n+2] π-System

Osvaldo Yañez, Rodrigo Báez-Grez, Jorge Garza, Sudip Pan, Jorge Barroso, Alejandro Vásquez-Espinal, Gabriel Merino, William Tiznado

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Through delicate tuning of the electronic structure, we report herein a rational design of seventeen new putative global minimum energy structures containing a planar tetra- or pentacoordinate carbon atom embedded in an aromatic hydrocarbon. These structures are the result of replacing three consecutive hydrogen atoms of an aromatic hydrocarbon by less electronegative groups, forming a multicenter σ-bond with the planar hypercoordinate carbon atom and participating in the π-electron delocalization. This strategy that maximizes both mechanical and electronic effects through aromatic architectures can be extended to several molecular combinations to achieve new and diverse compounds containing planar hypercoordinate carbon centers.

Original languageEnglish
Pages (from-to)145-148
Number of pages4
JournalChemPhysChem
Volume21
Issue number2
DOIs
Publication statusAccepted/In press - 1 Jan 2019

Keywords

  • Aromaticity
  • bonding analysis
  • induced magnetic field
  • planar hypercoordinate carbon
  • theoretical chemistry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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