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X-ray Crystal Structures and Molecular Modelling Studies of Calix[4]dibenzocrowns-6 and Their Alkali Metal Cation Complexes

✍ Scribed by Véronique Lamare; Jean-François Dozol; Franco Ugozzoli; Alessandro Casnati; Rocco Ungaro

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
409 KB
Volume
1998
Category
Article
ISSN
1434-193X

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✦ Synopsis

We present X-ray structures of complexes of KClO 4 •H 2 O and ray crystallography. Two different sets of atomic charges were used in order to evaluate the influence of the CsPic•H 2 O with a new calix[4]arene bearing a dibenzocrown-6 ether bridge. Alkali metal cation complexes electrostatic representation on the computed structures. The results obtained show that MNDO scaled charges give with this macrocycle have been studied by molecular dynamics simulations in vacuo, taking account of the simulation results in better agreement with the available experimental data than MNDO/ESP. counterion, and in an explicit water phase, in order to compare the computed structures to those determined by X-

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