Structural analysis of porphyrin molecular squares using molecular mechanics and density-functional methods

Ljubomir Miljacic, Lev Sarkisov, Donald E Ellis, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The use of density functional (DF) methods and molecular mechanics (MM) to determine the minimum-energy configurations of porphyrin molecular squares was described. The steric and torsional interactions, which were predicted by the MM, at connecting junctures of the square framework determined the overall geometry. The DF methods were used to analyze the torsional degrees of freedom around these junctures. It was observed from single-point DF calculations that the energy and conformation of the entire square was obtained by performing DF calculations on the critical elements of the square and piecing them together.

Original languageEnglish (US)
Pages (from-to)7228-7236
Number of pages9
JournalJournal of Chemical Physics
Volume121
Issue number15
DOIs
StatePublished - Oct 15 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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