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Molecular mechanics, data and conformational analysis of first-row transition metal complexes in the Cambridge Structural Database

✍ Scribed by Marc Zimmer


Book ID
108314850
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
461 KB
Volume
212
Category
Article
ISSN
0010-8545

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## Abstract Complexes of 18‐crown‐6 with alkali–metal cations (Na^+^, K^+^, and Rb^+^), urea, and the uncomplexed crown ether were studied __in vacuo__ with the molecular dynamics method. Conformational data from these calculations (simulation times in the range from 6–15 ns) was compared with info

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The X-ray crystal structures of 2,1l-bis(di-R-phosphinomethyl)benzo[c]phenanthrenes (R = Ph, t -Bu) are reported. Both ligands have the same conformation and the substitution of a Ph by a t -Bu group does not cause significant changes in the tetracyclic aromatic unit which shows the same distortions