Size and shape assessment of organometallic gold(I) metallodendrimers through PGSE-NMR and molecular dynamics simulations

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• 作者：Francisco Corzana ; Miguel Monge ; ^{miguel.monge@unirioja.es} ; Eva Sá ; nchez-Forcada
• 关键词：Gold ; Metallodendrimers ; 1H PGSE NMR ; Molecular dynamics
• 刊名：Inorganica Chimica Acta
• 出版年：2012
• 出版时间：15 January, 2012
• 年：2012
• 卷：380
• 期：Complete
• 页码：31-39
• 全文大小：1276 K

文摘

The reactions of the amino-terminated PAMAM-dendrimers (generations 0-2) with Ph₂PCH₂OH in the appropriate molar ratios give rise to the dendritic phosphines PAMAM-GZ-(N(CH₂PPh₂)₂)_n (Z = 0, n = 4 (1), Z = 1, n = 8 (2) and Z = 2, n = 16 (3)). Further reaction of phosphines 1-3 with one equivalent of [Au(C₆F₅)(tht)] (tht = tetrahydrothiophene) per P-donor site leads to metallodendrimers [{Au(C₆F₅)}_2n{PAMAM-GZ-(N-(CH₂PPh₂)₂)_n}] (Z = 0, n = 4 (4), Z = 1, n = 8 (5) and Z = 2, n = 16 (6)). Phosphines 1-3 and metallodendrimers 4-6 have been characterized by ¹H, ¹⁹F and ³¹P{¹H} NMR spectroscopy and through IR spectroscopy. ¹H PGSE NMR studies of the dendritic phosphines and the metallodendrimers permit the evaluation and comparison of the different molecular sizes through their corresponding hydrodynamic radius, depending on the dendrimer generation and on the coordination of the organometallic fragments [Au(C₆F₅)]. Molecular dynamics simulations allow the theoretical estimation of the macromolecular size through the calculation of the radius of gyration for each species and the calculation of the dendrimer flexibility.