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The title compound of nicotinato lead(II) complex [Pb(C5H4NCOO)2] has been optimized at B3LYP/ LANL2DZ and HF/LANL2DZ levels of theory. The calculated results show that the lead(II) ion adopts 2coordinate geometry, which is the same as its crystal structure and different from the 4-coordinate geometry of isonicotinato lead(II) complex. Atomic charge distributions indicate that during forming the title compound, each nicotinic acid ion transfers their negative charges to central lead(II) ion. The electronic spectra calculated by B3LYP/LANL2DZ level show that there exist two absorption bands, which have some red shifts compared with those of isonicotinato lead(II) complex and the electronic transitions are mainly derived from intraligand π-π * transition and ligand-to-metal charge transfer (LMCT) transition. CIS-HF method is not suitable for the system studied here. The thermodynamic properties of the title compound at different temperatures have been calculated and corresponding relations between the properties and temperature have also been obtained. The second order optical nonlinearity was calculated, and the molecular hyperpolarizability was 1.147754 × 10 –30

Acetylenic sulfides are readily oxidized to acetylenic sulfoxides by a solution of pyridine, water, benzoic acid and trichloroisocyanuric acid in acetonitrile and methylene chloride.

Thiols are readily oxidized to disulfides by a solution of pyridine, water, benzoic acid and trichloroisocyanuric acid in acetonitrile and methylene chloride.

Selenols are readily oxidized to diselenides by a solution of pyridine, water, benzoic acid, and trichloroisocyanuric acid in acetonitrile and methylene chloride.

Alkynyl sulfoxides react with Cp2Zr(H)Cl in THF at room temperature to give the α-zirconated and β-zirconated vinyl sulfoxides, which react with a wide range of electrophiles to give several types of di- or trisubstituted olefins, such as Z-vinyl sulfoxides and α- or β-halo vinyl sulfoxides.

Hydrozirconation of internal acetylenic selenides afforded (E)-α-zirconated vinylic selenide intermediates, which react with alkylsulfenyl chlorides to give (Z)-ketene slenothioacetals in good uield.

Selenols are readily oxidized to diselenides by a solution of pyridine, water, benzoic acid, and trichloroisocyanuric acid in acetonitrile and methylene chloride.

Thiols are readily oxidized to disulfides by a solution of pyridine, water, benzoic acid and trichloroisocyanuric acid in acetonitrile and methylene chloride.

Acetylenic sulfides are readily oxidized to acetylenic sulfoxides by a solution of pyridine, water, benzoic acid and trichloroisocyanuric acid in acetonitrile and methylene chloride.

Acetylenic stannanes ( 1 ) react with Cp 2 Zr(H)Cl (Cp=η 5 -C 5 H 5 ) giving ( Z )-α-stannylvinylzirconium complexes ( 2 ), which are trapped with sulfinyl chlorides ( 3 ) in THF at room temperature to afford ( Z )-α-stannyl-1-alkenyl sulfoxides ( 4 ). The yields are 63–81%. The coupling of 4h with diphenyliodonium chloride in the presence of Pd(PPh 3 ) 4 and CuI afford ( E )-α-phenyl unsaturated sulfoxide 5 in 75% yield.

The title mononuclear copper(II) complex, [Cu(C(7)H(6)ClN(4)O(2))(2)(H(2)O)(2)]·2H(2)O, based on 8-chloro-theophylline (HCt), has the Cu atom at a center of symmetry in a slightly distorted trans square-planar geometry coordinated by two N atoms of two deprotonated HCt ligands and two O atoms of water mol-ecules. The crystal packing is stabilized by hydrogen bonds involving deprotonated HCt ligands, coordinated water mol-ecules and uncoordinated solvent water mol-ecules.

Terminal alkynes 1 react with Cp2Zr(H)Cl (Cp = η5-C5H5) to give organozirconium (IV) complexes 2, which are trapped with sulfuryl chloride to afford (E)-1-alkenyl sulfoxides 3.

Alkynyl sulfoxides react with Cp2Zr(H)Cl in THF at room temperature to give the α-zirconated and β-zirconated vinyl sulfoxides, which react with a wide range of electrophiles to give several types of di- or trisubstituted olefins, such as Z-vinyl sulfoxides and α- or β-halo vinyl sulfoxides.

Acetylenic stannanes ( 1 ) react with Cp 2 Zr(H)Cl (Cp=η 5 -C 5 H 5 ) giving ( Z )-α-stannylvinylzirconium complexes ( 2 ), which are trapped with sulfinyl chlorides ( 3 ) in THF at room temperature to afford ( Z )-α-stannyl-1-alkenyl sulfoxides ( 4 ). The yields are 63–81%. The coupling of 4h with diphenyliodonium chloride in the presence of Pd(PPh 3 ) 4 and CuI afford ( E )-α-phenyl unsaturated sulfoxide 5 in 75% yield.

Hydrozirconation of alkyl silyl acetylenes gave organozirconium complexes, which reacted with aryl or alkyl sulfonyl chlorides to afford (E)-1-silylvinyl sulfides in high yields.

The title mononuclear copper(II) complex, [Cu(C7H6ClN4O2)2(H2O)2]·2H2O, based on 8-chlorotheophylline (HCt), has the Cu atom at a center of symmetry in a slightly distorted trans square-planar geometry coordinated by two N atoms of two deprotonated HCt ligands and two O atoms of water molecules. The crystal packing is stabilized by hydrogen bonds involving deprotonated HCt ligands, coordinated water molecules and uncoordinated solvent water molecules.

The title complex, [MnCl2(C21H19N3)]·0.5CH2Cl2 or [MnCl2(Plep)]·0.5CH2Cl2 {Plep is 2,6-bis­[1-(phenyl­imino)eth­yl]pyridine, derived from the condensation of 2,6-diacetyl­pyridine and aniline in methanol} is composed of two crystallographically independent [MnCl2(Plep)] neutral units and a CH2Cl2 solvent mol­ecule. Both complex mol­ecules have similar geometries in which the MnII atom is coordinated by the N atoms of pyridine and the two imine groups of a neutral Schiff base, and by two chloride anions in a distorted trigonal–bipyramidal geometry. The structure of each [MnCl2(Plep)] unit exhibits a pseudo-mirror plane through the metal atom, two chloride anions and the pyridine ring. The crystal packing is stabilized by inter­molecular C—H⋯Cl and C—H⋯π and inter­actions.

The Cd atom in the title complex, [Cd(C2H3O2)(NCS)(C7H8N4O)(H2O)]·H2O, is coordinated by one neutral Schiff base ligand, one acetate anion, one thio­cyanate anion and one water mol­ecule, forming a distorted penta­gonal–bipyramidal geometry. The thio­cyanate S atom and the coordinated water ligand occupy the apical positions of the coordination polyhedron. The acetate acts as a bidentate ligand through the carboxylate O atoms. The Schiff base, derived from the condensation of pyridine-2-carbaldehyde and semicarbazone, acts as a tridentate ligand, coordinating the metal through the amide, imine and pyridyl N atoms in a meridional fashion. The crystal packing is stabilized by π–π stacking inter­actions between the neighboring pyridine rings and hydrogen bonds involving the Schiff base, thio­cyanate, water mol­ecules and uncoordinated solvent water mol­ecules.

Hydrozirconation of alkyl silyl acetylenes gave organozirconium complexes, which reacted with aryl or alkyl sulfonyl chlorides to afford (E)-1-silylvinyl sulfides in high yields.

The title compound, C(14)H(6)O(7)·C(10)H(8)N(2), has been hydro-thermally synthesized. Structural ananlysis indicates that the crystals are produced by cocrystallization of naphthalene-1,4,5,8-tetra-carboxylic acid 1,8-anhydride and 4,4'-bipyridine (bpy) mol-ecules. The crystal packing is stabilized by inter-molecular O-H⋯N and C-H⋯O hydrogen bonds and π-π stacking inter-actions [centroid-centroid distances = 3.5846 (9) Å].

In the crystal structure of the title compound, C(14)H(10)F(2)O, the dihedral angles between the benzene rings in the two crystallographically independent mol-ecules are 46.9 (2) and 47.6 (2)°. The mol-ecules are linked into dimers by C-H⋯F inter-actions and these dimers are further stacked into columns along the b axis by π-π inter-actions between the benzene rings [centroid-centroid distance = 3.8221 Å; the dihedral angle between the planes of these rings is 4.87 (2)°]. In addition, C-F⋯π interactions also contribute to the crystal packing (C⋯centroid distance = 3.5919 Å).