the structural and energetic characteristics of o3–h2o complexes have been investigated by means of b3lyp, mp2, mp4(sdtq), ccsd(t) and qcisd(t) methods in conjunction with the aug-cc-pvdz and aug-cc-pvtz basis sets. six conformers were found for the o3–h2o complex. two different intermolecular interactions were expected to participate in the formation of complexes, namely conventional o∙∙∙h hyd...

In the title compound, [Ce(C(9)H(4)N(2)O(4))(C(2)H(3)O(2))(H(2)O)](n), the Ce(III) ion is coordinated by five O atoms and one N atom from four 1H-benzimidazole-5,6-dicarboxyl-ato (L) ligands and by two O atoms from an acetate ligand and one aqua ligand, forming a slightly distorted tricapped trigonal-prismatic geometry. The L ligands are bridging, forming a layered polymer parallel to (010). In...

In the crystal structure of the title one-dimensional coordination polymer, [Y(2)(C(8)H(3)NO(6))(2)(C(2)O(4))(H(2)O)(6)]·3H(2)O, each Y(III) ion is bridged to its neighbours by two 5-nitro-benzene-1,3-dicarboxyl-ate (nbdc) dianions and one oxalate dianion (located on an inversion centre) to form a ladder-like polymeric structure. The two carboxylate groups of nbdc assume different modes of coor...

In the title complex, [Pr(C(9)H(4)N(2)O(4))(C(2)H(3)O(2))(H(2)O)](n), the Pr(III) ion is coordinated by five O atoms and one N atom from four benzimidazole-5,6-dicarboxyl-ate ligands, two O atoms from an acetate ligand and one water mol-ecule, giving a tricapped trigonal-prismatic geometry. The benzimidazole-5,6-dicarboxyl-ate and acetate ligands connect the Pr(III) ions, forming a layer in the...

In the title compound, NH(4) (+)·(C(2)H(5)O)(2)PS(2) (-), the ammonium cation is connected by four charge-assisted N-H⋯S hydrogen bonds to four tetra-hedral O,O'-diethyl dithio-phosphate anions, forming layers parallel to (100). The polar and non-polar constituents of the layers are stacked alternately along [100]. Inter-lacing of the external ethyl groups through van der Waals inter-actions co...

Abst ract . A c -a utomaton is a part icularl y sim ple type of cellu la r automaton on a grap h; each cell is either in stale 0 or 1 and the next sta te of a cell is determined by addi ng the sta tes of it s neighbors modulo two . Using algebraic an d gra ph-theoretic techniques, questions such as reversibility and existe nce of predecessor configura tions of th ese automata will be st udied ....