Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x

Supplementary material for: [https://doi.org/10.1007/s00706-011-0502-x]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/1340

Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands

An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in the present vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the F, Cl, Br, I series. In addition, a supplementary statistical analysis is given for the Cr-halogen bonds in the crystal structures from the CSD

Supplementary data for article: Perić, M.; Niketic, S.; Zlatar, M.; Gruden-Pavlović, M.; Grubišić, S. DFT and MM Description of the Structure and Magnetic Properties of Manganese Complexes with X-Phenylcyanamido Bridging Ligand. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x

Supplementary material for: [https://doi.org/10.1007/s00706-011-0502-x]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/1340

Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential

Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different HF basis sets. The resulting charges are self-consistent, they match MEPs, QM dipole and quadrupole moments, and they reflect fine electronic effects in the coordination sphere (viz. trans and cis influence) offering a possibility to explicitly incorporate some of these electronic features in a molecular mechanics (MM) treatment. RESP derived partial atomic charges (together with other nonobservable quantities, such as atomic dipole moments, and atomic polarizabilities) could thus be parametrized on the basis of a multibody model, which is a prerequisite for any nonadditive MM approach

Molecular mechanics study of nickel(ii) octaethylporphyrin adsorbed on graphite (0001)

The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28 distinct conformers of nickel(II)octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II)octaethylporphyrin structures

Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand

Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6) and trans(O6) of the sexidentate [Rh(1,3-pddadp)]- complex, and of the 10 possible isomers: four cis-equatorial, four cis-polar and two trans-equatorial of the quinquedentate [Rh(1,3-pddadp)Cl]2- complex was performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for rhodium(III). The force field is of maximally diagonal type. The energy-minimized structure of the cis-polar,trans(Cl,O5) isomer, having the same absolute configuration at the nitrogen atoms and 5-6-6 ring system in the G plane, represents the global minimum for the quinquedentate [Rh(1,3-pddadp)Cl]2- species. In the case of sexidentate [Rh(1,3-pddadp)]- complex the lowest energy conformer corresponds to the trans(O5O6) configuration. CFF calculations reproduced very well all crystallographically characterized structures: trans(O5)-[Rh(1,3-pddadp)]-, trans(O5O6)-[Rh(1,3-pddadp)]- and cis-polar,trans(Cl,O5)-[Rh(1,3-pddadp)Cl]2-. Comparison of the present molecular mechanics results with those for the analogous complexes revealed some general patterns for the conformational preferences of edta-type complexes. © 2006 Elsevier B.V. All rights reserved

Structural analysis of conformational flexibility in (aqua)(propanediamine-<b><i>N</i></b>,<b><i>N</i></b> '-diacetato-<b><i>N</i></b>-propionato)chromium(III) dihydrate. Crystal structure of <b><i>cis</i></b>-polar, <b><i>trans</i></b>(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)]<b>·</b>2H₂O

The quinquedentate complex trans(H₂O,O⁵)-[Cr(1,3-pddap)(H₂O)] · 2H₂O (where 1,3-pddap is the 1,3-propanediamine-N,N '-diacetate-N-3-propionate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2₁, a = 17.290(2), b = 10.821(2), c = 7.872(1) Å, Z = 4. The metal atom is surrounded octahedrally with two nitrogen and three oxygen donors of (1,3-pddap)³⁻, forming two six-membered and two five-membered metal chelate rings, and with one water molecule occupying the trans position with respect to the oxygen of the axial glycinate ring. Conformational analysis of the five geometrical isomers of [Cr(1,3-pddap)(H₂O)], performed with the Consistent Force Field (CFF) program and recently developed edta force field, revealed that the global minimum is indeed the trans(H₂O,O⁵) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-type complexes of trivalent first-row transition metals are exposed and discussed

Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte

The hexadentate trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O complex (where 1,3-pddadp represents the 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionate ion) has been characterized by single-crystal X-ray crystallography. The complex crystallizes in the P2/c space group of the monoclinic crystal system. In the crystal structure of trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O the potassium ions and two solvent water molecules (O1W and O3W) are settled on a twofold axis of symmetry. The octahedral complex units trans(O5O6)-[Co(1,3-pddadp)](-) are bridged by carboxylate oxygen atoms with the potassium ions to build a two-dimensional polymer structure, separated by layers formed by hydrogen bonded water molecules and carboxylate oxygens. The coordination polyhedra around K1 and K2 are found to be distorted square antiprism and twisted bi-capped trigonal prism, respectively. Conformational analysis of the three possible geometrical isomers (trans(O-5), trans(O5O6) and trans(O-6)) of the [Co(1,3-pddadp)]- complex, was performed using the Consistent Force Field (CFF) program, with the parameters developed previously for edta-type complexes and new parameters for Co(III). Molecular mechanics (MM) calculations reproduced very well the crystallographically characterized structures (trans(O5O6)-[Co(1,3-pddadp)](-) and trans(O-6)-[Co(1,3-pddadp)](-))

DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand

Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.Supplementary material: [http://cherry.chem.bg.ac.rs/handle/123456789/3609