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DFT study of the cryptand and benzocryptand and their complexes with alkali metal cations: Li + , Na + , K +
Author(s) -
Wang Xueye,
Wang Hengliang,
Tan Yuanqiang
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20903
Subject(s) - cryptand , alkali metal , chemistry , isotopes of sodium , metal , lithium (medication) , inorganic chemistry , sodium , ion , organic chemistry , medicine , endocrinology
Abstract In the present work, a theoretical study of the cryptand 4, 7, 13, 16, 21, 24‐hexaoxa‐1, 10‐ diazabicyclo [8,8,8] hexacosan (the named [222]) and the cryptand 5, 6‐benzo‐4, 7, 13, 16, 21, 24‐hexaoxa‐1, 10‐diazabicyclo [8, 8, 8] hexacosan (the nemed [222B]) had been done using density functional theory (DFT) with B3LYP/6‐31G* method in order to obtain the electronic and geometrical structure of the cryptands and their complexes with alkali metal ions: Li + , Na + , and K + . The nucleophilicity of cryptands had been investigated by the Fukui function. For complexes, the match between cation and cavity size, the status of interaction between alkali metal ions and donor atoms in the cryptands and the rigidity of the cryptands had been analyzed through the other calculated parameters. In addition, the enthalpies of complexation reaction and cation exchange reaction had been studied by the calculated thermodynamic data. The calculated results are in a good agreement with the experimental data for the complexes. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008