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High‐Level Ab Initio Study of Anion–π Interactions in Pyridine and Pyrazine Rings Coordinated to Ag I
Author(s) -
Quiñonero David,
Frontera Antonio,
Deyà Pere M.
Publication year - 2008
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700788
Subject(s) - pyrazine , ab initio , chemistry , pyridine , ab initio quantum chemistry methods , ion , computational chemistry , crystallography , stereochemistry , molecule , medicinal chemistry , organic chemistry
Enhanced binding: High‐level ab initio calculations (RI–MP2(full)/aug‐cc‐pVQZ) demonstrate that the anion binding properties of pyridine and pyrazine are dramatically enhanced when it is coordinated to Ag I , as shown in the picture.