1,3-DIAMINOPROPANE AS A BRIDGING LIGAND - THE STRUCTURE OF U-1,3-DIAMINOPROPANE-DI(4-CHLOROBENZOATO)ZINC(II), C17H18N2O4ZN

The structure of the title compound was determined by single-crystal X -ray methods. The compound crystallizes in the monoclinic crystal syst em (space group P2(1)/n, No. 14) with a = 6.0513(12), b = 23.834(3), c = 13.138(2) angstrom, beta = 95.871(15)degrees, V = 1885.0(6)degrees angstrom3 and Z = 4. The structure consists of di(4-chlorobenzoato)zin c(II) moieties bridged by 1,3-diaminopropane. The synperiplanar chains run diagonally along the ac-direction and are connected by hydrogen b onding mediated by the non-bonded oxygens of the 4-chlorobenzoate anio ns. The coordination around Zn(II) is approximately tetrahedral. The t wo Zn-0 bond lengths are 1.951(4) and 1.946(4), and the two Zn-N bond lengths are 2.058(4) and 2.049(4) angstrom, respectively. Ab initio ca lculations performed at the STO-3G level for the complex unit and the optimized 4-chlorobenzoate anion show that bonding to zinc increases electron density at the bonded oxygen, while the opposite happens in t he nonbonded oxygen. The bond order increases in the C-O(non-bonded) b ond, while the other C-O bond remains as a single bond. There are some relatively short intermolecular distances between the 4-chlorobenzoat e anions.