Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon

Gabriel Merino, Miguel A. Méndez-Rojas, Hiram I. Beltrán, Clemence Corminboeuf, Thomas Heine, Alberto Vela

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96 Citations (Scopus)

Abstract

A series of molecules, based on the smallest carbon cluster with one planar tetracoordinate carbon atom, C52-, are presented. To gain a better understanding about which electronic factors contribute to their stabilization, several global reactivity indexes, molecular scalar fields, and magnetic responses were calculated. The optimized bond lengths and the topological analysis of the electron density show that the central carbon atom in the parent dianion C52- has a planar local environment, and it is coordinated to four other carbon atoms. The bonding of the parent dianion with the metal cations is highly ionic. The magnetic properties show that the C52- derivatives are strongly diatropic and have a remarkable transferability of structural and electronic features from the anion to the salts. The theoretical analysis suggests that the lithium salt, C5Li2, is the most plausible candidate for experimental detection.

Original languageEnglish
Pages (from-to)16160-16169
Number of pages10
JournalJournal of the American Chemical Society
Volume126
Issue number49
DOIs
Publication statusPublished - 2004 Dec 15

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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