Журнал структурной химии №1 2014 (33,55 руб.)

ampd)4(Cl4)]˜ MeCN. The structural features and ground state geometry calculations are computed at the B3LYP/6-31G* (LANL2 <...> molecular orbital. The absorption spectrum is calculated using <...> catalysis [ 3—6 ]. More pronounced applications of polynuclear clusters of paramagnetic metals include their role as single mole <...> 55, 1 37 Scheme 1. Structure of the ampdH2 ligand groups since they have a high bridging capability, thus leading to polynuclear compounds and often propagateing ferromagnetic interactions between the m <...> N propandiol [ 14 ]. Few polynuclear complexes from this with solvent molecules removed ligand have been reported to date, including a ferromagnetic decametallic mixed valent Mn supertetrahedron [ 15, 16 ], a mixed valent cobalt cluster [ 17 ], multinuclear Fe [ 18 ], Ni, and <...> known method [ 19 ]. The crystal structure of the compound has been determined with single crystal X-ray cry <...> 5 mmol) in MeOH (15 ml). The resulting mixture was stirred at room temperature (RT) for 2 h, filtered, and allowed to stand undi <...> turbed in a sealed vial. Green coloured rods suitable for the single crystal X-ray diffraction analysis wer <...> for molecular graphics. The non-H atoms were treated anisotropically, whereas the hydrogen atoms were placed in calculated, ideal positions and refined as riding on their <...> respective carbon atoms. Full details can be found in the CIF files deposited with the Cambridge Crystallographic Data <...> Center, CCDC No. 879548. The structure contains severely disordered lattice solvent molecules (CH3CN, MeOH, H2O) that could not be modeled properly; thus the SQUEEZE program, a part of the PLATON package of the crystallographic software, was used to calculate the solvent disorder area and remove its contribution from t <...> ssian 09 package [ 25 ]. DFT was treated according to Beckecs three parameter gradient-corrected exchange potential and the Lee-Yang-Parr gradient-corrected correlation potential (B3LYP) [ 26— 28 ], and all calculations were performed using the 6-31G* basis set [ 29 ], and the LANL2DZ basis set, which was found to be precise for metal containing systems, was <...> pplied for Ni [ 30—34 ]. The structures investigated in the present study were optimized in the ground state (S0) at the B3LYP/631G* ( <...> [ 40 ], and M06 [ 41 ]. The L <...>