caa a22 4500 467919127 CHVBK 20180406152911.0 cr unu---uuuuu 170328e20060101xx s 000 0 eng 10.1007/s00706-005-0412-x doi (NATIONALLICENCE)springer-10.1007/s00706-005-0412-x The Role of Binary and Many-centre Molecular Interactions in Spin Crossover in the Solid State. Part II. Non-ideality Parameters Defined via Binary Molecular Potentials [Elektronische Daten] [Andrei B. Koudriavtsev, Wolfgang Linert] Summary.: Parameters of the formalism [1-6] describing spin crossover in the solid state have been defined via molecular potentials in model systems of neutral and ionic complexes. In the first instance Lennard-Jones and electric dipole-dipole potentials have been used whereas in ionic systems Lennard-Jones and electric point-charge potentials have been used. Electric dipole-dipole interaction of neutral complexes brings about a positive excess energy controlled by the difference of electric dipole moments of HS and LS molecules. Differences of the order of Δμ = 1-2 D cause an abrupt spin crossover in systems with T1/2 = 100-150 K. Magnetic coupling contributes both to the excess energy and excess entropy, however the overall effect is equivalent to a modest positive excess energy. Ionic systems in the absence of specific interactions are characterised by very small excess energies corresponding to practically linear van't Hoff plots. Detectable positive and negative excess energies in these systems may arise from interactions of ligands belonging to neighbouring complexes. The HOMO-LUMO overlap in HS-LS pairs can bring about a nontrivial variation of the shape of transition curves. Examples of regression analysis of experimental transition curves in terms of molecular potentials are given. Springer-Verlag/Wien, 2005 Keywords. Molecular magnets nationallicence Molecular potentials nationallicence Solid state nationallicence Spin crossover nationallicence Thermodynamics nationallicence Koudriavtsev Andrei B. Analytical Centre, D. Mendeleev University of Chemical Technology of Russia, 125047, Moscow, Russia aut Linert Wolfgang Vienna University of Technology, 1060, Wien, Österreich aut Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/1(2006-01-01), 35-53 0026-9247 137:1<35 2006 137 706 https://doi.org/10.1007/s00706-005-0412-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00706-005-0412-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Koudriavtsev Andrei B. Analytical Centre, D. Mendeleev University of Chemical Technology of Russia, 125047, Moscow, Russia aut NATIONALLICENCE 700 1- Linert Wolfgang Vienna University of Technology, 1060, Wien, Österreich aut NATIONALLICENCE 773 0- Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/1(2006-01-01), 35-53 0026-9247 137:1<35 2006 137 706 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 467919070 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer