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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 96 (1974), S. 3746-3750 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1572-901X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The following coordination compounds derived from 2-guanidinobenzimidazole (2GB) (1); [Ni(2GB)2]Cl2· H2O, (2); [Ni(2GB)2]Br2·3H2O, (3); [Ni(2GB)2-(NO3)2, (4); [Ni(2GB)2](OAc)2, (5); [Cu(2GB)Cl2], (6); [Cu(2GB)Br2], (7); [Cu(2GB)2]Br2·2H2O, (8); [Cu(2GB)2](NO3)2·H2O, (9); [Cu(2GB)2](OAc)2· H2O, (10); [Zn(2GB)Cl2]·H2O, (11); [Zn(2GB)Br2]·H2O, (12); [Co(2GB)Cl2(H2O)2]·5H2O, (13); [Co-(2GB)2Cl2]·3H2O, (14); [Co(2GB)2(H2O)2](NO3)2· 4H2O, (15); and [Co(2GB)2(H2O)2](OAc)2, (16) have been synthesized and characterized by i.r. and electronic spectroscopy. In addition (6)–(10) were analysed by e.p.r. The X-ray diffraction structure of compound (4) was obtained. It crystallizes in the monoclinic system, C2/c (a = 22.511(7), b = 6.735(6) and c= 15.345(5)Å, β =115.31(3)°, Z = 4, final R = 0.0360 and R w = 0.0388 for 1167 observed independent reflections). The nickel(II) atom coordinates two ligands in a square-planar geometry through the imidazolic N(3) and the guanidino N(12). The probable ligand isomers involved in the coordination were determined by theoretical calculations, and the possible structures of the coordination compounds were investigated in order to verify that the experimentally proposed structures were stable. Two different types of coordination compounds were found. One, where the ligand is chelating through the imidazolic N(3) and the guanidino N(12), which is the case for most of the complexes [(2)–(13)]. With only one ligand in the coordination sphere, the structure was either tetrahedral (copper and zinc chloride and bromide complexes) or octahedral (cobalt). With two chelating 2GB units a square-planar geometry was stabilized [(2)–(5) and (8)–(10)]. The second type of coordination behaviour was observed in the cobalt compounds [(14)–(16)]. Here the ligand coordinates monodentate through the imidazolic N(3); the structure is tetrahedral.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 389-401 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is found that ordinary STOs fall off too fast in the atomic region in many cases. A new type of basis set, which is more adaptable to the rather different requirements of the various atomic orbitals in an atom, is developed. The suggested functional form χ(r) = Nrn-1 exp{-α[(βr + 1)1/2 - 1]} contains the STOs as a limiting case. Calculations on a series of atoms from H to Zn show that the new basis gives better results than STOs for equal basis set size. The necessary integrals do not present any problem to evaluate.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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