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A Guided Tour Through Modern Charge Density Analysis Read chapter Read first chapter

2012 | OriginalPaper | Chapter

19. Multi-temperature Electron Density Studies

Authors : Riccardo Destro, Leonardo Lo Presti, Raffaella Soave, Andrés E. Goeta

Published in: Modern Charge-Density Analysis

Publisher: Springer Netherlands

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Abstract

This chapter deals with the variation in the electron density distribution of crystalline solids that may occur as a function of temperature (T) changes. The main focus is on experimental electron densities studied by single-crystal X-ray diffraction. In the first part of the chapter, the requirement of temperatures as low as possible for accurate and precise investigations is discussed. Then T-driven physical and chemical changes in the solid state are closely examined. In particular, some test-cases are presented to show how temperature can be used as a variable parameter to explore the correlations between the structural and electronic degrees of freedom in a crystal. Cases of structural phase transitions and electronic spin transitions in molecular crystals are also discussed.

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previous chapter Bonding Changes Along Solid-Solid Phase Transitions Using the Electron Localization Function Approach
next chapter Transient Charge Density Maps from Femtosecond X-Ray Diffraction
Footnotes
1
In negative thermal expansion materials (such as ZrW2O8 or HfW2O8) [2] the effect of the T lowering is just the opposite, i.e. it implies an expansion, rather than a shrinking, of the lattice. See also Chap.​ 15.
 
2
The “static” EDD corresponding to an energy minimum of the potential energy surface at T = 0 K is just a model, i.e. a purely theoretical concept. Nevertheless, it supplies sensible and reliable information on the nature of the chemical interactions in molecules, being characteristic of a specific chemical system.
 
3
In fact, this is not always possible because of the occurrence of other phenomena which are to be handled with great care, such as anisotropic X-ray absorption and extinction, atomic anharmonic motion, and so on. Moreover, because of the large number of electrons in inorganic materials, the valence density contributes significantly to the diffracted intensities even at higher sinϑ/λ (not so for organic substances). Accordingly, measures carried out at higher 2ϑ are needed to perform a satisfactory deconvolution.
 
4
Some pioneering works devoted to the determination of the electron density distribution were performed in the past at room temperature on home diffractometers, and actually dealt with very few (<20) structure factor amplitudes [44] or needed the replacement of lowest-angle, highly-extinction-affected reflections by data from X-ray diffraction powder measurements [45].
 
5
In the literature, the mechanism of solid-solid phase transitions is usually associated to thermodynamics or structural considerations rather than kinetics, which would imply the knowledge of nucleation and growth dynamics of the new phase in the bulk. Accordingly, hereinafter the term “mechanism” is intended in the pure applicative meaning of “way by which atoms displace across the transition”.
 
Literature
1.
Koritsanszky T, Coppens P (2001) Chemical applications of X-ray charge-density analysis. Chem Rev 101:1583–1627CrossRef
2.
Mary TA, Evans JSO, Vogt T, Sleight AW (1996) Negative thermal expansion from 0.3 to 1050 Kelvin in ZrW2O8. Science 272:90–92CrossRef
3.
Bader RFW (1990) Atoms in molecules: a quantum theory, vol 22, International series of monographs on chemistry. Oxford Science, Oxford
4.
Matta CF, Boyd RJ (eds) (2007) The quantum theory of atoms in molecules: from solid state to DNA and drug design. Wiley-VCH, Weinheim
5.
Gütlich P, Garcia Y, Goodwin HA (2000) Spin crossover phenomena in Fe(II) complexes. Chem Soc Rev 29:419–427CrossRef
6.
Hostettler M, Birkedal H, Gardon M, Chapuis G, Schwarzenbach D, Bonin M (1999) Phase-transition-induced twinning in the 1:1 adduct of hexamethylenetetramine and azelaic acid. Acta Crystallogr B 55:448–458CrossRef
7.
Goeta AE, Howard JAK, Hughes AK, O’Hare D, Copley RCB (2007) Structural-magnetic correlations of the first dinuclear spin crossover d4 system. J Mater Chem 17:485–492CrossRef
8.
Samulon EC, Islam Z, Sebastian SE, Brooks PB, McCourt MK Jr, Ilavsky J, Fisher IR (2006) Low-temperature structural phase transition and incommensurate lattice modulation in the spin-gap compound BaCuSi2O6. Phys Rev B 73:100407CrossRef
9.
Yang G, Shang P, Jones IP, Abell JS, Gough CE (1993) Monoclinic phase transition and twinning in Bi2Sr2CaCu2Oy single crystals. Phys Rev B 48:16873–16876CrossRef
10.
Lee HJ, Kim KH, Kim MW, Noh TW, Kim BG, Koo TY, Cheong S-W, Wang YJ, Wei X (2002) Optical evidence of multiphase coexistence in single crystalline (La, Pr, Ca)MnO3. Phys Rev B 65:115118CrossRef
11.
Blaha P, Schwartz K, Madsen GKH, Kvasnicka D, Luitz J (2001) WIEN2K, an augmented plane wave + local orbitals program for calculating crystal properties. Karlheinz Schwarz Techn. Universitat, Wien
12.
Kresse G, Marsman M, Furthmüller J (2009) VASP the GUIDE. Universität Wien, Wien
13.
Capelli SC, Albinati A, Mason SA, Willis BTM (2006) Molecular motion in crystalline naphtalene: analysis of multi-temperature X-ray and neutron diffraction data. J Phys Chem A 110:11695–11703CrossRef
14.
Bolotina NB, Hardie MJ, Speer RL Jr, Pinkerton AA (2004) Energetic materials: variable-temperature crystal structures of γ- and ε-HNIW polymorphs. J Appl Crystallogr 37:808–814CrossRef
15.
Larsen FK (1995) Diffraction studies of crystals at low temperatures – crystallography below 77 K. Acta Crystallogr B 51:468–482CrossRef
16.
Lo Presti L, Invernizzi D, Soave R, Destro R (2005) Looking for structural phase transitions in the colossal magnetoresistive thiospinel FeCr2S4 by a multi-temperature single-crystal X-ray diffraction study. Chem Phys Lett 416:28–32CrossRef
17.
Seliger J, Žagar V, Gotoh K, Ishida H, Konnai A, Amino D, Asaji T (2009) Hydrogen bonding in 1,2-diazine-chloranilic acid (2:1) studied by a 14 N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction. Phys Chem Chem Phys 11:2281–2286CrossRef
18.
Piccoli PMB, Koetzle TF, Schultz AJ, Zhurova EA, Stare J, Pinkerton AA, Eckert J, Hadzi D (2008) Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. J Phys Chem A 112:6667–6677CrossRef
19.
Thomas LH, Cole JM, Wilson CC (2008) Orientational disorder in 4-chloro-nitrobenzene. Acta Crystallogr C 64:o296–o302CrossRef
20.
Parkin A, Adam M, Cooper RI, Middlemiss DS, Wilson CC (2007) Structure and hydrogen bonding in 2,4-dihydroxy-benzoic acid at 90, 100, 110 and 150 K; a theoretical and single- crystal X-ray diffraction study. Acta Crystallogr B 63:303–308CrossRef
21.
Stewart RF (1976) Electron population analysis with rigid pseudoatoms. Acta Crystallogr A 32:565–574CrossRef
22.
Hirshfeld FL (1977) A deformation density refinement program. Isr J Chem 16:226–229
23.
Hansen NK, Coppens P (1978) Testing aspherical atom refinements on small-molecule data sets. Acta Crystallogr A 34:909–921CrossRef
24.
Destro R, Pilati T, Simonetta M (1977) The structure and electron density of sym-dibenzo-1,5-cyclooctadiene-3,7-diyne by X-ray analysis at three different temperatures. Acta Crystallogr B 33:447–456CrossRef
25.
Coppens P, Becker PJ (1995) International tables for crystallography, vol C. Kluwer Academic Publisher, Dordrecht, p 628
26.
Zhurov VV, Zhurova EA, Pinkerton AA (2008) Optimization and evaluation of data quality for charge density studies. J Appl Crystallogr 41:340–349CrossRef
27.
Destro R, Loconte L, Lo Presti L, Roversi P, Soave R (2004) On the role of data quality in experimental charge-density studies. Acta Crystallogr A 60:365–370CrossRef
28.
Pratt Brock C, Dunitz JD, Hirshfeld FL (1991) Transferability of deformation densities among related molecules: atomic multipole parameters from perylene for improved estimation of molecular vibrations in naphthalene and anthracene. Acta Crystallogr B 47:789–797CrossRef
29.
Mata I, Espinosa E, Molins E, Veintemillas S, Maniukiewicz W, Lecomte C, Cousson A, Paulus W (2006) Contributions to the application of the transferability principle and multipolar modelling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I. Acta Crystallogr A 62:365–378CrossRef
30.
Pichon-Pesme V, Lecomte C, Lachekar H (1995) On building a data bank of transferable experimental electron density parameters: application to polypeptides. J Phys Chem 99:6242–6250CrossRef
31.
Jelsch C, Pichon-Pesme V, Lecomte C, Aubry A (1998) Transferability of multipole charge-density parameters: application to very-high resolution oligopeptide and protein structures. Acta Crystallogr D 54:1306–1308CrossRef
32.
Koritsanszky T, Volkov A, Coppens P (2002) Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism. Acta Crystallogr A 58:464–472CrossRef
33.
Li N, Maluandes S, Blessing RH, Dupuis M, Moss GR, DeTitta GT (1994) High-resolution X-ray diffraction and ab initio quantum chemical studies of glycouril, a biotin analog. J Am Chem Soc 116:6494–6507CrossRef
34.
Oddershede J, Larsen S (2004) Charge density study of naphtalene based on X-ray diffraction data at four different temperatures and theoretical calculations. J Phys Chem A 108:1057–1063CrossRef
35.
Macchi P, Proserpio DM, Sironi A, Soave R, Destro R (1998) A test of the suitability of CCD area detectors for accurate electron-density studies. J Appl Crystallogr 31:583–588CrossRef
36.
Messerschmidt M, Scheins S, Luger P (2005) Charge density of (−)-stricnine from 100 to 15 K, a comparison of four data sets. Acta Crystallogr B 61:115–121CrossRef
37.
Overgaard J, Clausen HF, Platts JA, Iversen BB (2008) Experimental and theoretical charge density study of chemical bonding in a Co dimer complex. J Am Chem Soc 130:3834–3843CrossRef
38.
Overgaard J, Larsen FK, Timco GA, Iversen BB (2009) Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffraction. Dalton Trans 664–671
39.
Legrand V, Pillet S, Souhassou M, Lugan N, Lecomte C (2006) Extension of the experimental electron density analysis to metastable states: a case example of the spin crossover complex Fe(btr)2(NCS)2.H2O. J Am Chem Soc 128:13921–13931CrossRef
40.
Kirfel A, Lippmann T, Blaha P, Schwarz K, Cox DF, Rosso KM, Gibbs GV (2005) Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with synchrotron single crystal X-ray diffraction data. Phys Chem Miner 32:301–313CrossRef
41.
Kirfel A, Krane H-G, Blaha P, Schwarz K, Lippmann T (2001) Electron density distribution in stishovite, SiO2: a new high-energy synchrotron-radiation study. Acta Crystallogr A 57:663–677CrossRef
42.
O’Toole NJ, Streltsov VA (2001) Synchrotron X-ray analysis of the electron density in CoF2 and ZnF2. Acta Crystallogr B 57:128–135CrossRef
43.
Hansen NK, Schneider JR, Yelon WB, Pearson WH (1987) The electron density of beryllium derived from 0.12 Å γ-ray diffraction data. Acta Crystallogr A 43:763–769CrossRef
44.
Scheringer C (1980) The electron-density distribution in silicon. Acta Crystallogr A 36:205–210CrossRef
45.
Spackman MA, Hill RJ, Gibbs GV (1987) Exploration of structure and bonding in stishovite with fourier and pseudoatom refinement methods using single crystal and powder X-ray diffraction data. Phys Chem Miner 14:139–150CrossRef
46.
Gibbs GV, Cox DF, Rosso KM, Kirfel A, Lippmann T, Blaha P, Schwarz K (2005) Experimental and theoretical bond critical point properties from model electron density distributions for earth materials. Phys Chem Mater 32:114–125CrossRef
47.
Destro R, Marsh RE, Bianchi R (1988) A low-temperature (23 K) study of L-alanine. J Phys Chem 92:966–973CrossRef
48.
Destro R, Bianchi R, Gatti C, Merati F (1991) Total electronic charge density of L-alanine from X-ray diffraction at 23 K. Chem Phys Lett 186:47–52CrossRef
49.
Destro R, Soave R, Barzaghi M (2008) Physicochemical properties of zwitterionic L- and DL-alanine crystals from their experimental and theoretical charge densities. J Phys Chem B 112:5163–5174CrossRef
50.
Hübschle CB, Luger P (2006) MolIso – a program for colour-mapped iso-surfaces. J Appl Crystallogr 39:901–904CrossRef
51.
52.
Volkov A, Coppens P (2004) Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning. J Comput Chem 25:921–934CrossRef
53.
Volkov A, Koritsanszky T, Coppens P (2004) Combination of the exact potential and multipole methods (EP/MM) for evaluation of intermolecular electrostatic interaction energies with pseudoatom representation of molecular electron densities. Chem Phys Lett 391:170–175CrossRef
54.
Dovesi R, Saunders VR, Roetti C, Orlando R, Zicovich-Wilson CM, Pascale F, Civalleri B, Doll K, Harrison NM, Bush IJ, D’Arco Ph, Llunell M (2006) CRYSTAL06 user’s manual. Università di Torino, Torino
55.
Poulsen RD, Bentien A, Christensen M, Iversen BB (2006) Solvothermal syntesis, multi-temperature crystal structures and physical properties of isostructural coordination polymers, 2C4H12N+-[M3(C8H4O4)4]2–·3C5H11NO, M = Co, Zn. Acta Crystallogr B 62:245–254CrossRef
56.
Poulsen RD, Bentien A, Chevalier M, Iversen BB (2005) Synthesis, physical properties, multitemperature crystal structure, and 20 K synchrotron X-ray charge density of a magnetic metal organic framework structure, Mn3(C8O4H4)3(C5H11ON)2. J Am Chem Soc 127:9156–9166CrossRef
57.
Tanaka K, Ōnuki Y (2002) Observation of 4f electron transfer from Ce to B6 in the Kondo crystal CeB6 and its mechanism by multi-temperature X-ray diffraction. Acta Crystallogr B 58:423–436CrossRef
58.
Zhurova EA, Tsirelson VG, Zhurov VV, Stash AI, Pinkerton AA (2006) Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study. Acta Crystallogr B 62:513–520CrossRef
59.
Tanaka K (1988) X-ray analysis of wavefunctions by the least-squares method incorporating orthonormality. I. General formalism. Acta Crystallogr A 44:1002–1008CrossRef
60.
Tanaka K (1993) X-ray analysis of wavefunctions by the least-squares method incorporating orthonormality. II. Ground state of the Cu2+ ion of bis(1,5-diazacyclooctane)copper(II) nitrate in a low-symmetry crystal field. Acta Crystallogr B 49:1001–1010CrossRef
61.
Stezowski JJ (1980) Phase transition effects: a crystallographic characterization of the temperature dependency of the crystal structure of the 1:1 charge transfer complex between anthracene and tetracyanobenzene in the temperature range 297 to 119 K. J Chem Phys 73:538–547CrossRef
62.
Boeyens JCA, Levendis DC (1984) Static disorder in crystals of anthracene-tetracyanobenzene charge transfer complex. J Chem Phys 80:2681–2688CrossRef
63.
Luty T, Munn RW (1984) Theory of phase transitions in charge-transfer complexes: anthracene-tetracyanobenzene. J Chem Phys 80:3321–3327CrossRef
64.
Lefebvre J, Odou G, Muller M, Mierzejewski A, Luty T (1989) Characterization of an orientational disorder in two charge-transfer complexes: anthracene-tetracyanobenzene (A–TCNB) and naphthalene-tetracyanobenzene (N–TCNB). Acta Crystallogr B 45:323–336CrossRef
65.
Lefebvre J, Ecolivet C, Bourges P, Mierzejewski A, Luty T (1991) The structural phase transition in anthracene-TCNB. Phase Transit 32:223–234CrossRef
66.
Dressel M (2007) Ordering phenomena in quasi-one-dimensional organic conductors. Naturwissenschaften 94:527–541CrossRef
67.
Oison V, Katan C, Rabiller P, Souhassou M, Koenig C (2003) Neutral-ionic phase transition: a thorough ab initio study of TTF–CA. Phys Rev B 67:035120CrossRef
68.
García P, Dahaoui S, Katan C, Souhassou M, Lecomte C (2007) On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA. Faraday Discuss 135:217–235CrossRef
69.
Oison V, Rabiller P, Katan C (2004) Theoretical investigation of the ground-state properties of DMTF–CA: a step toward the understanding of charge transfer complexes undergoing the neutral-to-ionic phase transition. J Phys Chem A 108:11049–11055CrossRef
70.
Ivanov Y, Nimura T, Tanaka K (2004) Electron density and electrostatic potential of KMnF3: a phase-transition study. Acta Crystallogr B 60:359–368CrossRef
71.
Lo Presti L, Soave R, Destro R (2003) The fungal metabolite austdiol. Acta Crystallogr C 59:o199–o201CrossRef
72.
Lo Presti L, Soave R, Destro R (2006) On the interplay between CH···O and OH···O interactions in determining crystal packing and molecular conformation: an experimental and theoretical charge density study of the fungal secondary metabolite austdiol (C12H12O5). J Phys Chem B 110:6405–6414CrossRef
73.
Whitten AE, Turner P, Klooster WT, Piltz RO, Spackman MA (2006) Reassessment of large dipole moment enhancements in crystals: a detailed experimental and theoretical charge density analysis of 2-methyl-4-nitroaniline. J Phys Chem A 110:8763–8776CrossRef
74.
Gütlich P, Goodwin HA (eds) (2004) Spin crossover in transition metal compounds. Topics in current chemistry, vols 233–235. Springer, New York and references therein
75.
Lecomte C, Chadwick DL, Coppens P, Stevens ED (1983) Electronic structure of metalloporphyrins. 2. Experimental electron density distribution of (meso-tetraphenylporphinato) iron(III) methoxide. Inorg Chem 22:2982–2992CrossRef
76.
Coppens P, Li L (1984) Electron density studies of porphyrins and phthalocyanines. III. The electronic ground state of iron(II) phthalocyanine. J Chem Phys 81:1983–1993CrossRef
77.
Tanaka K, Elkaim E, Liang L, Zhu NJ, Coppens P, Landrum J (1986) Electron density studies of porphyrins and phthalocyanines. IV. Electron density distribution in crystals of (meso-tetraphenylporphinato) iron(II). J Chem Phys 84:6969–6978CrossRef
78.
Lecomte C, Blessing RH, Coppens P, Tabard A (1986) Electron density studies of porphyrins and phthalocyanines. 5. Electronic ground state of iron(II) tetraphenylporphyrin bis(tetrahydrofuran). J Am Chem Soc 108:6942–6950CrossRef
79.
Elkaim E, Tanaka K, Coppens P, Scheidt RW (1987) Low temperature study of bis(2-methylimidazole)(octaethylporphinato) iron(III) perchlorate. Acta Crystallogr B 43:457–461CrossRef
80.
Li N, Coppens P, Landrum J (1988) Electron density studies of porphyrins and phthalocyanines. 7. Electronic ground state of bis(pyridine)(meso-tetraphenylporphinato) iron(II). Inorg Chem 27:482–488CrossRef
81.
Milne AM, Maslen EN (1988) Electron density in the spin crossover complex trans-[N, N’-ethylenebis(salicylideneaminato)]bis(imidazole)iron(III) perchlorate. Acta Crystallogr B 44:254–259CrossRef
82.
Pillet S, Legrand V, Weber HP, Souhassou M, Létard JF, Guionneau P, Lecomte C (2008) Out-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results. Z Kristallogr 223:235–249CrossRef
83.
Vreugdenhil W, Van Diemen JH, De Graaf RAG, Haasnoot JG, Reedijk J, Van Der Kraan AM, Kahn O, Zarembowitch J (1990) High-spin ↔ low-spin transition in [Fe(NCS)2(4,4’-bis-1,2,4-triazole)2](H2O). X-ray crystal structure and magnetic, mössbauer and epr properties. Polyhedron 9:2971–2979CrossRef
84.
Pillet S, Hubsch J, Lecomte C (2004) Single crystal diffraction analysis of the thermal spin conversion in [Fe(btr)2(NCS)2]·H2O: evidence for spin-like domain formation. Eur J Phys B 38:541–552CrossRef
85.
Legrand V (2005) PhD thesis, University Henri Poincaré, Nancy I. Cristallographie et photo-cristallographie haute résolution de matériaux à transition de spin : propriétés structurales, électroniques et mécanismes de conversion.
86.
Holladay A, Leung P, Coppens P (1983) Generalized relations between d-orbital occupancies of transition metal atoms and electron density multipole population parameters from X-ray diffraction data. Acta Crystallogr A 39:377–387CrossRef
87.
Stevens ED, Coppens P (1979) Refinement of metal d-orbital occupancies from X-ray diffraction data. Acta Crystallogr A 35:536–539CrossRef
88.
Coppens P (1997) X-Ray charge densities and chemical bonding, International union of crystallography texts on crystallography series. Oxford University Press, Oxford
89.
Rees B, Mitschler A (1976) Electronic structure of chromium hexacarbonyl at liquid nitrogen temperature. 2. Experimental study (X-ray and neutron diffraction) of σ and π bonding. J Am Chem Soc 98:7918–7924CrossRef
90.
Abramov YA (1997) On the possibility of kinetic energy density evaluation from the experimental electron density distribution. Acta Crystallogr A 53:264–272CrossRef
91.
Bader RFW, Essen H (1984) The characterization of atomic interactions. J Chem Phys 80:1943–1960CrossRef
92.
Bianchi R, Gatti C, Adovasio V, Nardelli M (1996) Theoretical and experimental (113 K) electron density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III). Acta Crystallogr B 52:471–478CrossRef
93.
Macchi P, Sironi A (2003) Chemical bonding in transition metal carbonyl clusters: complementary analysis of theoretical and experimental electron densities. Coord Chem Rev 238–239:383–412CrossRef
94.
Guionneau P, Le Gac F, Kaiba A, Sánchez Costa J, Chasseau D, Létard JF (2007) A reversible metal-ligand bond break associated to a spin-crossover. Chem Commun 3723–3725
95.
Guionneau P, Marchivie M, Bravic G, Létard JF, Chasseau D (2004) Structural aspects of spin crossover. Example of the [FeII L n(NCS)2] complexes. In: Gütlich P, Goodwin HA (eds) Topics in current chemistry, vol 234. Springer, Berlin, pp 97–128
96.
Cecconi F, Di Vaira M, Midollini S, Orlandini A, Sacconi L (1981) Singlet ↔ quintet spin transitions of iron(II) complexes with a P4Cl2 donor set. X-Ray structures of the compound FeCl2(Ph2PCH = CHPPh2)2 and of its acetone solvate at 130 K and 295 K. Inorg Chem 20:3423–3430CrossRef
97.
Di Vaira M, Midollini S, Sacconi L (1981) Low spin and high spin six-coordinate iron(II) complexes with a P4Cl2 donor set. X-Ray structures of FeCl2[(Ph2PCH2CH2)2PPh]2·2(CH3)2CO and of FeCl2(Me2PCH2CH2PMe2)2. Inorg Chem 20:3430–3435CrossRef
98.
McCusker JK, Zvagulis M, Drickamer HG, Hendrickson DN (1989) Pressure-induced spin-state phase transitions in Fe(dppen)2Cl2 and Fe(dppen)2Br2. Inorg Chem 28:1380–1384CrossRef
99.
Wu C-C, Jung J, Gantzel PK, Gütlich P, Hendrickson DN (1997) LIESST effect studies of iron(II) spin-crossover complexes with phosphine ligands: relaxation kinetics and effects of solvent molecules. Inorg Chem 36:5339–5347CrossRef
100.
Hauser A (1991) Intersystem crossing in Fe(II) coordination compounds. Coord Chem Rev 111:275–290CrossRef
101.
Hughes AK, Murphy VJ, O’Hare D (1994) Synthesis, X-ray structure and spin crossover in the triple-decker complex [(η5-C5Me5)Cr(μ2:η5-P5)Cr(η5-C5Me5)]+[A]− (A = PF6, SbF6). J Chem Soc Chem Commun 163–164
102.
Sim PG, Sinn E (1981) First manganese(III) spin crossover and first d4 crossover. Comment on cytochrome oxidase. J Am Chem Soc 103:241–243CrossRef
103.
Halepoto DM, Holt DGL, Larkworthy LF, Jeffery Leigh G, Povey DC, Smith GW (1989) Spin crossover in chromiun(II) complexes and the crystal and molecular structure of the high spin form of bis[1,2-bis(diethylphosphino)ethane] di-iodochromiun(II). J Chem Soc Chem Commun 1322–1323
104.
Real JA, Gaspar AB, Muñoz MC, Gütlich P, Ksenofontov V, Spiering H (2004) Bipyrimidine-bridged dinuclear iron(II) spin crossover compounds. In: Gütlich P, Goodwin HA (eds) Topics in Current Chemistry, vol 233. Springer, Berlin, pp 167–193 and references therein
105.
Amoore JLM, Kepert CJ, Cashion JD, Moubaraki B, Neville SM, Murray KS (2006) Structural and magnetic resolution of a two-step full spin-crossover transition in a dinuclear iron(II) pyridil-bridged compound. Chem Eur J 12:8220–8227CrossRef
106.
Kaiba A, Shepherd HJ, Fedaoui D, Rosa P, Goeta AE, Rebbani N, Létard JF, Guionneau P (2010) Crystallographic elucidation of purely structural, thermal and light-induced spin transitions in an iron(II) binuclear complex. Dalton Trans 39:2910–2918CrossRef
Metadata
Title
Multi-temperature Electron Density Studies
Authors
Riccardo Destro
Leonardo Lo Presti
Raffaella Soave
Andrés E. Goeta
Copyright Year
2012
Publisher
Springer Netherlands
Book
Modern Charge-Density Analysis

Print ISBN: 978-90-481-3835-7

Electronic ISBN: 978-90-481-3836-4

Copyright Year: 2012

DOI
https://doi.org/10.1007/978-90-481-3836-4_19

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