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MOLECULAR DYNAMICS STUDY OF THE COMPLEXATION OF LUMINESCENT CATIONS BY ENCAPSULATING LIGANDS WITH BIPYRIDINE UNITS
Author(s) -
Fraternali F.,
Wipff G.
Publication year - 1997
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199705)10:5<292::aid-poc860>3.0.co;2-l
Subject(s) - chemistry , calixarene , luminescence , counterion , acetonitrile , bipyridine , molecular dynamics , computational chemistry , photochemistry , ion , organic chemistry , molecule , crystal structure , physics , optoelectronics
Based on MD simulations, the structures of Eu 3+ and EuCl 3 complexes of bipyridine‐substituted calixarenes in different environments ( in vacuo and in acetonitrile and water solutions) were modelled. The data account for the differences in their luminescence properties. The role of the calixarene platform, preorganization of the ligands, and an explicit account of counterions in different environments are analysed. © 1997 John Wiley & Sons, Ltd.