In: Tetrahedron Letters, 2011, vol. 53, no. 7, p. 794-799
The aromatic/antiaromatic behavior of the Jahn–Teller (JT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing...
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In: Journal of Coordination Chemistry, 2007, vol. 61, no. 8, p. 851 - 863
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 =...
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In: International Journal of Molecular Sciences, 2007, vol. 8, p. 810-829
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...
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