TY - JOUR
T1 - Toward understanding of the lower rim binding preferences of calix[4]arene
AU - Murphy, Paul
AU - McKinlay, Russell G.
AU - Dalgarno, Scott J.
AU - Paterson, Martin J.
N1 - "M.J.P. thanks the European Research Council (ERC) for funding under the European Union’s Seventh Framework Programme (FP7/2007-2013)/ERC Grant No. 258990. P.M. thanks the EPSRC for DTP Studentship funding."
PY - 2015/6/4
Y1 - 2015/6/4
N2 - Calixarenes form polymetallic clusters with many first row transition metals and lanthanides via binding at the lower rim. A detailed theoretical study of the relative binding preferences for calix[4]arene (C[4]) toward the first row transition metals is presented. In order to do this, the binding energies of C[4] with transition metals displaying a range of common oxidation states, and a variety of potential spin states of the bound cations were investigated using density functional theory. A known diagnostic test, B1, is employed as a measure to gauge the multireference nature of each compound and is used as justification for the choice of different DFT functionals employed.
AB - Calixarenes form polymetallic clusters with many first row transition metals and lanthanides via binding at the lower rim. A detailed theoretical study of the relative binding preferences for calix[4]arene (C[4]) toward the first row transition metals is presented. In order to do this, the binding energies of C[4] with transition metals displaying a range of common oxidation states, and a variety of potential spin states of the bound cations were investigated using density functional theory. A known diagnostic test, B1, is employed as a measure to gauge the multireference nature of each compound and is used as justification for the choice of different DFT functionals employed.
UR - http://www.scopus.com/inward/record.url?scp=84930959191&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.5b02624
DO - 10.1021/acs.jpca.5b02624
M3 - Article
C2 - 25951295
AN - SCOPUS:84930959191
SN - 1089-5639
VL - 119
SP - 5804
EP - 5815
JO - The Journal of Physical Chemistry A
JF - The Journal of Physical Chemistry A
IS - 22
ER -