TY - JOUR
T1 - The weak-link approach
T2 - Quantum chemical studies of the key binuclear synthetic intermediates
AU - Holliday, Bradley J.
AU - Arnold, Frederick P.
AU - Mirkin, Chad A.
N1 - Copyright:
Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2003/4/17
Y1 - 2003/4/17
N2 - 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.
AB - 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.
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U2 - 10.1021/jp022071l
DO - 10.1021/jp022071l
M3 - Article
AN - SCOPUS:0037452012
SN - 1089-5639
VL - 107
SP - 2737
EP - 2742
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 15
ER -