The weak-link approach: Quantum chemical studies of the key binuclear synthetic intermediates

Bradley J. Holliday, Frederick P. Arnold*, Chad A. Mirkin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Gradient-corrected density functional theory calculations have resulted in geometry-optimized structures for a series of six large dirhodium complexes that are important synthetic intermediates in the weak-link synthetic approach. Analysis of these computed structures and their electronic makeup (including natural localized molecular orbital (NLMO) bond order analysis, natural population analysis (NPA) atomic charges, atomsin-molecules (AIM) calculations, single-point energy analysis, and calculated vibrational frequency analysis) has provided insight into subtle secondary ligand-ligand effects, which lead to product selection in the first step of this synthetic strategy toward supramolecular coordination complexes.

Original languageEnglish (US)
Pages (from-to)2737-2742
Number of pages6
JournalJournal of Physical Chemistry A
Volume107
Issue number15
DOIs
StatePublished - Apr 17 2003

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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