Molecular geometry and conformation: mathematical relations between intra-molecular distances and conformation in Fréchet-type dendrimers and dendrons

Stadler, Adrian‐Mihail

doi:10.1007/s10910-010-9692-4

Cited by 2 publications

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“…A function r (u 2 ,u 3 ) expresses this dependence. The conformations where the radius r adopts extrema are the following: r (0,0) = 6.20 Å, r (±180,0) = 8.73 Å, r (0,±180) = 3.93 Å, r (±180,±180) = 8.45 Å, r (−159.81,54.2) = r (159.81,−54.2) = 8.76 Å …”

Section: From In-crystal Data To Molecular Geometric Parameters Depen...mentioning

confidence: 99%

Structural Features of Fréchet-Type Dendrons and Dendrimers in Single Crystals

Stadler

2010

Crystal Growth & Design

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In the present systematic study, the solid-state conformational features of widely utilized Fr echet-type dendrimers and dendrons derived from 3,5-di(benzyloxy)benzene are discussed on the basis of X-ray structures reported up now. Their conformations are described in terms of the six-torsion-angle sequences u 1 -u 2 -u 3 -u 3 0 -u 2 0 -u 1 0 of the 3,5-di(benzyloxy)benzene moiety, and of the conformational descriptors Ap (antiperiplanar), Ac (anticlinal), Sc (synclinal), and Sp (synperiplanar). Of the 10 possible conformational types of u 3 -u 3 0 sequences, only six types were observed in single crystals, and out of 136 possible types of conformations of u 2 -u 3 -u 3 0 -u 2 0 sequences, only 14. Ap-Sp and Ap-Ap are the preferred conformations of sequences u 3 -u 3 0 , and Ap-Ap-Sp-Ap and Ap-Ap-Ap-Ap those of the sequences u 2 -u 3 -u 3 0 -u 2 0 . The presence of a substituent at position 2 of the focal phenyl ring generally induces a preference for the Ap-Sp conformation of u 3 -u 3 0 sequences and for the Ap-Ap-Sp-Ap conformation of u 2 -u 3 -u 3 0 -u 2 0 sequences. Examples of solid-state interactions are discussed in order to analyze their complex and diverse roles in the stabilization of different conformational types. Particular attention is paid to the comparison of structural data, with theoretical results reported in the literature.

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Section: From In-crystal Data To Molecular Geometric Parameters Depen...mentioning

confidence: 99%