Antimicrobial peptide based magnetic recognition elements and Au@Ag-GO SERS tags with stable internal standards: a three in one biosensor for isolation, discrimination and killing of multiple bacteria in whole blood.

In this study, a new biosensor based on a sandwich structure has been developed for the isolation and detection of multiple bacterial pathogens magnetic separation and SERS tags. This novel assay relies on antimicrobial peptide (AMP) functionalized magnetic nanoparticles as "capturing" probes for bacteria isolation and gold coated silver decorated graphene oxide (Au@Ag-GO) nanocomposites modified with 4-mercaptophenylboronic acid (4-MPBA) as SERS tags. When different kinds of bacterial pathogens are combined with the SERS tags, the "fingerprints" of 4-MPBA show corresponding changes due to the recognition interaction between 4-MPBA and different kinds of bacterial cell wall.

Experimental and DFT studies on the vibrational and electronic spectra of 4,5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one.

Vibrational and electronic spectral measurements were made for 4,5-dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one (pymetrozine). Optimized geometrical structure and harmonic vibrational frequencies were computed by ab initio RHF, B-based DFT methods (BLYP, BP86 and BPW91) and B3-based DFT methods (B3LYP, B3P86 and B3PW91) using 6-311++G(d,p) basis set. Complete assignments of the observed spectra were proposed.

Experimental and DFT studies on the vibrational and electronic spectra of 1,5-dimethyl-2-phenyl-4-[(pyridin-4-ylmethylene)-amino]-1,2-dihydro-pyrazol-3-one.

Vibrational spectral measurements were made for 1,5-dimethyl-2-phenyl-4-[(pyridin-4-ylmethylene)-amino]-1,2-dihydro-pyrazol-3-one (DPPDP). Optimized geometrical structure and harmonic vibrational frequencies were computed by ab initio RHF and DFT (B-based BP86, BLYP, BPW91, B3-based B3P86, B3LYP, B3PW91 and O3-based O3LYP) methods using 6-311++G(d,p) basis set. Complete assignments of the observed spectra were proposed.

Theoretical studies on vibrational spectra of some aluminum halides: Effect of theoretical methods and basis sets.

The vibrational spectra of aluminum halides, AlX(3) (X=F, Cl, Br and I) and their dimers, Al(2)X(6), have been systematically investigated by ab initio restricted Hartree-Fock (RHF) and density functional B3LYP and B3P86 methods with LanL2DZ, SDD, CEP-31G and DGDZVP basis sets. The optimized geometries, calculated vibrational frequencies were evaluated via comparing with the experimental data. The vibrational frequencies, calculated by these methods with different basis sets, were compared to each other.

DFT studies on nonlinear optical properties of neutral nest-shaped heterothiometallic [MOS3Py5Cu3X] (M=Mo, W; X=F, Cl, Br, I) clusters.

Theoretical calculations were carried out on some neutral nest-shaped heterothiometallic cluster compounds [MOS(3)Py(5)Cu(3)X] (M=Mo, W; X=F, Cl, Br, I) with the high first static hyperpolarizabilities beta values. The geometries of these cluster compounds were optimized by the restricted DFT method at B3LYP level with LanL2DZ base set without any constrains. In order to understand the relationship between the first static hyperpolarizabilities and the compositions of these clusters, the frontier orbital compositions and energy gaps between the HOMO and LUMO orbitals were calculated and analysed.

Tris(2,2'-bipyridine-κN,N')cadmium(II) bis-(perchlorate) hemihydrate.

The asymmetric unit of the title compound, [Cd(C(10)H(8)N(2))(3)](ClO(4))(2)·0.5H(2)O, consists of one complex [Cd(bpy)(3)](2+) cation (bpy = 2,2'-bipyridine), two perchlorate anions and one water molecule with half-occupancy. The central cadmium(II) ion is bound to six N atoms from three bpy ligands in a distorted octa-hedral coordination, with Cd-N bond distances ranging from 2.

catena-Poly[[[aqua-tripyridine-cobalt(II)]-μ-5-amino-2,4,6-triiodoisophthalato-κO:O] pyridine solvate].

The reaction of cobalt(II) nitrate with 5-amino-2,4,6-tri-iodo-isophthalic acid (ATPA) in pyridine solution leads to the formation of the title compound, {[Co(C(8)H(2)I(3)NO(4))(C(5)H(5)N)(3)(H(2)O)]·C(5)H(5)N}(n). The Co(2+) ion is six-coordinated by three N atoms, one water O atom and two O atoms from two ATPA ligands to form a distorted octa-hedral geometry. The two carboxyl-ate groups of ATPA act as bridging ligands connecting the Co(II) metal centers to form one-dimensional zigzag chains along the c axis, with Co-O distances in the range 2.

catena-Poly[bis-[octa-kis(dimethyl sulf-oxide)praseodymium(III)] hexa-μ(3)-sulfido-dodeca-μ(2)-sulfido-hexa-sul-fido-hexa-silverhexa-molybdenum].

The title compound, {[Pr(C(2)H(6)OS)(8)](2)[Mo(6)Ag(6)S(24)]}(n), contains polymeric Mo(6)S(24)Ag(6) (2-) anions and [Pr(Me(2)SO)(8)](3+) cations, forming a one-dimensional polymeric Mo/S/Ag cluster. The anion assumes the conformation of a zigzag chain. The trivalent cations are arrayed amongst the anionic chains and are well separated from each other.

catena-Poly[[diiodidomercury(II)]-μ-nicotine-κN:N'].

The title polymeric complex, [HgI(2)(C(10)H(14)N(2))](n), was prepared from a solution of nicotine, mercury(II) iodide and 4-cyano-pyridine in dimethyl-formamide. Each nicotine mol-ecule is bonded to two Hg atoms, one through the pyrrolidine N atom and the other through the pyridine N atom, forming infinite zigzag polymeric chains. The coordin-ation around mercury is completed by two iodide ligands, resulting in a distorted tetra-hedral arrangement.

Hexa-μ(2)-bromido-μ(4)-oxo-tetra-kis[(nicotine)copper(II)].

In the title compound, hexa-μ(2)-bromido-μ(4)-oxo-tetra-kis{[3-(1-methyl-2-pyrrolidin-yl)pyridine-κN]copper(II)}, [Cu(4)Br(6)O(C(10)H(14)N(2))(4)], the four Cu atoms are tetra-hedrally arranged around the O atom at the cluster center. The Cu and coordinated N atoms lie along directions which correspond to four of the eight threefold axial directions of a regular octa-hedron. Each Cu atom lies at the center of a trigonal bipyramid, with the O atom and the pyridine N atom of a nicotine ligand in the axial positions and three Br atoms in the equatorial positions.

Hexakis(2-amino-4-methyl-pyridine-κN)dioxidohexa-μ(4)-sulfido-hexa-copper(I)divanadium(V).

The title compound, [Cu(6)V(2)O(2)S(6)(C(6)H(8)N(2))(6)], is constructed from six CuS(3)N and two VOS(3) distorted tetra-hedra, forming an octa-nuclear V/S/Cu cluster with C(i) symmetry. The geometry around the V atoms is slightly distorted tetra-hedral, while there are large distortions from ideal tetra-hedral geometry for the Cu atoms. Adjacent metal-metal distances range from 2.

catena-Poly[[dipyridine-mercury(II)]-μ-5-amino-2,4,6-triiodo-isophthalato].

The reaction of mercury(II) chloride with 5-amino-2,4,6-triiodo-isophthalic acid in pyridine solution leads to the formation of the title compound, [Hg(C(8)H(2)I(3)NO(4))(C(5)H(5)N)(2)](n). The structure contains a four-coordinate Hg(2+) ion in a distorted tetra-hedral geometry, which lies on a crystallographic twofold axis. The Hg(2+) ion is bonded to two N atoms from two pyridine ligands and two carboxylate O atoms from two 5-amino-2,4,6-triiodo-isophthalate anions.

catena-Poly[[dibromidomercury(II)]-μ-3-(1-methyl-pyrrolidin-2-yl)pyridine-κN:N'].

In the title polymeric complex, [HgBr(2)(C(10)H(14)N(2))](n), each nicotine mol-ecule is bonded to two adjacent Hg atoms, one through the pyrrolidine N atom and the other through the pyridine N atom, forming zigzag chains along [010]. The coordination around mercury is completed by two bromido ligands resulting in a distorted tetra-hedral arrangement.

Ab initio studies on vibrational spectra of Ni(II), Pd(II), and Pt(II) complexes of M'X4(2-) and M'OS3(2-) (M' = Mo, W; X = O, S).

The vibrational spectra of MM'2X8(2-) and trans-MM'2S6O2(2-) (M = Ni(II), Pd(II), Pt(II); M' = Mo, W; X = O, S) are calculated using ab initio method at RHF/LanL2DZ level. The calculated vibrational frequencies of MM'2S8(2-) and trans-MM'2O2S6(2-) are evaluated via comparison with experimental data. The results obtained by this method have the deviation <5% for M'S and MS stretching vibrational frequencies, however, relatively higher deviation is obtained for M'O stretching vibrational frequencies.