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A new kind of single-electron lithium bonding complexes H3C...LiY (Y=H, F, OH, CN, NC, and CCH) was predicted and characterized in the present paper. Their geometries (C3v) with all real harmonic vibrational frequencies were obtained at the MP2/aug-cc-pVTZ level. For each H3C...LiY complex, single-electron Li bond is formed between the unpaired electron of CH3 radical and positively charged Li atom of LiY molecule. Due to the formation of the single-electron Li bond, the C–H bonds of the CH3 radical bend opposite to the LiY molecule and the Li–Y bond elongates. Abnormally, the three H3C...LiY (Y=CN, NC, and CCH) complexes exhibit blueshifted Li–Y stretching frequencies along with the elongated Li–Y bonds. Natural bond orbital analyses suggest ca. 0.02 electron transfer from the methyl radical (CH3) to the LiY moiety. In the single occupied molecular orbitals of the H3C...LiY complexes, it is also seen that the electron could of the CH3 radical approaches the Li atom. The single-electron Li bond energies are 5.20–6.94 kcal/mol for the H3C...LiY complexes at the CCSD(T)/aug-cc-pVDZ+BF (bond functions) level with counterpoise procedure. By comparisons with some related systems, it is concluded that the single-electron Li bonds are stronger than single-electron H bonds, and weaker than conventional Li bonds and π-Li bonds. [ABSTRACT FROM AUTHOR]

A S-O bond insertion reaction of sulfoxides with arynes is reported. This reaction represents a rare instance of semipolar single bond insertion in aryne chemistry. The study of mechanism indicates that a sulfur ylide triggered by aryne is the key intermediate, which further transfers its methylene group to carbonyl compounds to give epoxides and thioethers through a sequential process. [ABSTRACT FROM AUTHOR]

1,3-Dialkylimidazolium-based ionic liquids were chemically synthesized and bonded on the surface of magnetic nanoparticles (MNPs) with easy one-step reaction. The obtained six kinds of ionic liquid modified MNPs were characterized with transmission electron microscopy, thermogravimetric analysis, magnetization, and FTIR, which owned the high adsorption capacity due to the nanometer size and high-density modification with ionic liquids. Functionality of MNPs with ionic liquids greatly influenced the solubility of the MNPs with organic solvents depending on the alkyl chain length and the anions of the ionic liquids. Moreover, the obtained MNPs showed the specific extraction efficiency to organic pollutant, polycyclic aromatic hydrocarbons, while superparamagnetic property of the MNPs facilitated the convenient separation of MNPs from the bulks water samples. [ABSTRACT FROM AUTHOR]

A new type of superalkali-(super)halogen compound, BLi6-X (X = F, LiF2, BeF3, BF4), is theoretically predicted. The interaction between superalkali BLi6 and different shaped superhalogen X is found to be strong and ionic in nature. Bond energies of these BLi6-X species are in the range of 151.3-220.6 kcal/mol at the CCSD(T)/aug-cc- pVDZ level, which are much larger than the traditional ionic bond energy of 130.1 kcal/mol for LiF. Furthermore, because of their delocalized electron character, these superalkali-(super)halogen species exhibit extraordinarily large first hyperpolarizabilities with βo ranging from 5166.5 to 17791.0 au. Besides, the examination of the variation of nonlinear optical (NLO) properties with the size of (BLi6-BeF3)n assemblies shows the dependence of NLO properties on the chain length of (BLi6-BeF3)n. The present investigation gives hints to scientists in extending the research in atomic dimension to direct the interaction between superatoms, and using superatoms as building blocks to synthesize novel meaningful materials with unusual properties such as nonlinear optical properties. [ABSTRACT FROM AUTHOR]

In the molecule of the title compound, C16H15NO, all bond lengths and angles are within normal ranges. The dihedral angle between the two aromatic rings is of 62.80 (1)°. The crystal packing is stabilized by C—H⋯ interactions. [ABSTRACT FROM AUTHOR]

In the title complex, [Sn(C7H6Cl)2(C7H13N2S2)Cl], the Sn atom is five-coordinate in a trigonal–bipyramidal geometry. One Sn—S bond is markedly longer than the other for the chelating dithiocarbamate ligand. [ABSTRACT FROM AUTHOR]

In the title complex, [Cu(C11H7O2)2(H2O)], the CuII atom exists in a square-pyramidal environment, coordinated by four O atoms from two formyl­naphtholate ligands and one water O atom. Mol­ecules are linked by weak Cu⋯O inter­actions and hydrogen bonding into a two-dimensional network. [ABSTRACT FROM AUTHOR]

The title compound, C21H20N4O5S, crystallizes with two mol­ecules in the asymmetric unit. The crystal structure is stabilized by a network of C—H⋯O hydrogen bonds. [ABSTRACT FROM AUTHOR]