The Electronic Determinants of Spin Crossover Described …
31
120. de Visser SP (2005) What affects the quartet-doublet energy splitting in peroxidase enzymes?
J Phys Chem A 109:11050–11057
121. Franzen S (2002) Spin-dependent mechanism for diatomic ligand binding to heme. Proc Natl
Acad Sci USA 99:16754–16759
122. Bousseksou A, McGarvey JJ, Varret F, Real JA, Tuchagues J-P, Dennis AC, Boillot ML
(2000) Raman spectroscopy of the high-and low-spin states of the spin crossover complex
Fe(phen) 2 (NCS) 2 : an initial approach to estimation of vibrational contributions to the associated entropy change. Chem Phys Lett 318:409–416
123. Molnár G, Niel V, Gaspar AB, Real J-A, Zwick A, Bousseksou A, McGarvey JJ (2002)
Vibrational spectroscopy of cyanide-bridged, iron (II) spin-crossover coordination polymers:
estimation of vibrational contributions to the entropy change associated with the spin transition. J Phys Chem B 106:9701–9707
124. Ronayne KL, Paulsen H, Höfer A, Dennis AC, Wolny JA, Chumakov AI, Schünemann V,
Winkler H, Spiering H, Bousseksou A (2006) Vibrational spectrum of the spin crossover complex [Fe(phen) 2 (NCS) 2 ] studied by IR and Raman spectroscopy, nuclear inelastic scattering
and DFT calculations. Phys Chem Chem Phys 8:4685–4693
125. Brehm G, Reiher M, Schneider S (2002) Estimation of the vibrational contribution to the
entropy change associated with the low-to high-spin transition in Fe(phen) 2 (NCS) 2 complexes: results obtained by IR and Raman spectroscopy and DFT calculations. J Phys Chem
A 106:12024–12034
126. Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories. J
Chem Phys 98:1372–1377
127. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J
Chem Phys 98:5648–5652
128. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of vibrational
absorption and circular dichroism spectra using density functional force fields. J Phys Chem
98:11623–11627
129. Reiher M (2002) Theoretical study of the Fe(phen) 2 (NCS) 2 spin-crossover complex with
reparametrized density functionals. Inorg Chem 41:6928–6935
130. Cirera J, Paesani F (2012) Theoretical prediction of spin-crossover temperatures in liganddriven light-induced spin change systems. Inorg Chem 51:8194–8201
131. Gani TZH, Kulik HJ (2017) Unifying exchange sensitivity in transition-metal spin-state ordering and catalysis through bond valence metrics. J Chem Theory Comput 13:5443–5457
132. Swart M, Groenhof AR, Ehlers AW, Lammertsma K (2004) Validation of exchange-correlation
functionals for spin states of iron complexes. J Phys Chem A 108:5479–5483
133. Harvey JN (2004) DFT computation of relative spin-state energetics of transition metal compounds. In: Principles and applications of density functional theory in inorganic chemistry I.
Springer, pp 151–184
134. Ghosh A (2006) Transition metal spin state energetics and noninnocent systems: challenges
for DFT in the bioinorganic arena. J Biol Inorg Chem 11:712–724
135. Vancoillie S, Zhao H, Radon M, Pierloot K (2010) Performance of CASPT2 and DFT for
relative spin-state energetics of heme models. J Chem Theory Comput 6:576–582
136. Hughes TF, Friesner RA (2011) Correcting systematic errors in DFT spin-splitting energetics
for transition metal complexes. J Chem Theory Comput 7:19–32
137. Pinter B, Chankisjijev A, Geerlings P, Harvey JN, De Proft F (2018) Conceptual insights
into DFT spin-state energetics of octahedral transition-metal complexes through a density
difference analysis. Chem Eur J 24:5281–5292
138. Grimme S (2006) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124:34108
139. Cohen AJ, Handy NC (2000) Assessment of exchange correlation functionals. Chem Phys
Lett 316:160–166
140. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865
141. Handy NC, Cohen AJ (2001) Left-right correlation energy. Mol Phys 99:403–412
31
120. de Visser SP (2005) What affects the quartet-doublet energy splitting in peroxidase enzymes?
J Phys Chem A 109:11050–11057
121. Franzen S (2002) Spin-dependent mechanism for diatomic ligand binding to heme. Proc Natl
Acad Sci USA 99:16754–16759
122. Bousseksou A, McGarvey JJ, Varret F, Real JA, Tuchagues J-P, Dennis AC, Boillot ML
(2000) Raman spectroscopy of the high-and low-spin states of the spin crossover complex
Fe(phen) 2 (NCS) 2 : an initial approach to estimation of vibrational contributions to the associated entropy change. Chem Phys Lett 318:409–416
123. Molnár G, Niel V, Gaspar AB, Real J-A, Zwick A, Bousseksou A, McGarvey JJ (2002)
Vibrational spectroscopy of cyanide-bridged, iron (II) spin-crossover coordination polymers:
estimation of vibrational contributions to the entropy change associated with the spin transition. J Phys Chem B 106:9701–9707
124. Ronayne KL, Paulsen H, Höfer A, Dennis AC, Wolny JA, Chumakov AI, Schünemann V,
Winkler H, Spiering H, Bousseksou A (2006) Vibrational spectrum of the spin crossover complex [Fe(phen) 2 (NCS) 2 ] studied by IR and Raman spectroscopy, nuclear inelastic scattering
and DFT calculations. Phys Chem Chem Phys 8:4685–4693
125. Brehm G, Reiher M, Schneider S (2002) Estimation of the vibrational contribution to the
entropy change associated with the low-to high-spin transition in Fe(phen) 2 (NCS) 2 complexes: results obtained by IR and Raman spectroscopy and DFT calculations. J Phys Chem
A 106:12024–12034
126. Becke AD (1993) A new mixing of Hartree-Fock and local density-functional theories. J
Chem Phys 98:1372–1377
127. Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J
Chem Phys 98:5648–5652
128. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) Ab initio calculation of vibrational
absorption and circular dichroism spectra using density functional force fields. J Phys Chem
98:11623–11627
129. Reiher M (2002) Theoretical study of the Fe(phen) 2 (NCS) 2 spin-crossover complex with
reparametrized density functionals. Inorg Chem 41:6928–6935
130. Cirera J, Paesani F (2012) Theoretical prediction of spin-crossover temperatures in liganddriven light-induced spin change systems. Inorg Chem 51:8194–8201
131. Gani TZH, Kulik HJ (2017) Unifying exchange sensitivity in transition-metal spin-state ordering and catalysis through bond valence metrics. J Chem Theory Comput 13:5443–5457
132. Swart M, Groenhof AR, Ehlers AW, Lammertsma K (2004) Validation of exchange-correlation
functionals for spin states of iron complexes. J Phys Chem A 108:5479–5483
133. Harvey JN (2004) DFT computation of relative spin-state energetics of transition metal compounds. In: Principles and applications of density functional theory in inorganic chemistry I.
Springer, pp 151–184
134. Ghosh A (2006) Transition metal spin state energetics and noninnocent systems: challenges
for DFT in the bioinorganic arena. J Biol Inorg Chem 11:712–724
135. Vancoillie S, Zhao H, Radon M, Pierloot K (2010) Performance of CASPT2 and DFT for
relative spin-state energetics of heme models. J Chem Theory Comput 6:576–582
136. Hughes TF, Friesner RA (2011) Correcting systematic errors in DFT spin-splitting energetics
for transition metal complexes. J Chem Theory Comput 7:19–32
137. Pinter B, Chankisjijev A, Geerlings P, Harvey JN, De Proft F (2018) Conceptual insights
into DFT spin-state energetics of octahedral transition-metal complexes through a density
difference analysis. Chem Eur J 24:5281–5292
138. Grimme S (2006) Semiempirical hybrid density functional with perturbative second-order
correlation. J Chem Phys 124:34108
139. Cohen AJ, Handy NC (2000) Assessment of exchange correlation functionals. Chem Phys
Lett 316:160–166
140. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77:3865
141. Handy NC, Cohen AJ (2001) Left-right correlation energy. Mol Phys 99:403–412