TY - JOUR
T1 - Chemical bonds and spin state splittings in spin crossover complexes. A DFT and QTAIM analysis
AU - Paulsen, Hauke
AU - Wolny, Juliusz A.
AU - Trautwein, Alfred X.
PY - 2005/6/1
Y1 - 2005/6/1
N2 - Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in the framework of the quantum theory of atoms in molecules (QTAIM). For a number of iron(II) complexes with substituted tris(pyrazolyl) ligands the energy difference between HS and LS isomers, the spin state splitting, has been decomposed into atomic contributions in order to rationalize changes of the spin state splitting due to substituent effects.
AB - Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen ligands. The calculated charge densities have been analyzed in the framework of the quantum theory of atoms in molecules (QTAIM). For a number of iron(II) complexes with substituted tris(pyrazolyl) ligands the energy difference between HS and LS isomers, the spin state splitting, has been decomposed into atomic contributions in order to rationalize changes of the spin state splitting due to substituent effects.
UR - http://www.scopus.com/inward/record.url?scp=21144443813&partnerID=8YFLogxK
U2 - 10.1007/s00706-005-0311-1
DO - 10.1007/s00706-005-0311-1
M3 - Journal articles
AN - SCOPUS:21144443813
SN - 0026-9247
VL - 136
SP - 1107
EP - 1118
JO - Monatshefte fur Chemie
JF - Monatshefte fur Chemie
IS - 6
ER -
