Spectroscopic characterization and crystal structure of cis-Bis(N-(2-benzoyl)-N ',N '-diphenylthioureato-k O-2,S)nickel(II)

The title compound [Ni(C20H15N2OS)(2)] is prepared by the reaction of metal acetate with the corresponding acylthiourea derivative. The complex is characterized by elemental analysis, IR, H-1 and C-13 NMR, and its structure is determined by single crystal X-ray diffraction. The Ni(II) ion is coordinated by the S and O atoms of two N-benzoyl-N',N'-diphenylthiourea ligands in a slightly distorted square-planar coordination geometry. The two O and two S atoms are mutually cis to each other. The substance crystallizes triclinic (P-1 space group) with cell dimensions a = 10.7262(9) , b = 12.938(3) , c = 14.2085(12) , alpha = 74.650(4)A degrees, beta = 78.398(4)A degrees, gamma = 68.200(5)A degrees, and two formula units in the unit cell. The structure is very close to the related N-(2-furoyl) Ni complex reported previously.

1(--) and 0(++) heavy four-quark and molecule states in QCD

We estimate the masses of the 1(--) heavy four-quark and molecule states by combining exponential Laplace (LSR) and finite energy (FESR) sum rules known perturbatively to lowest order (LO) in alpha(s) but including non-perturbative terms up to the complete dimension-six condensate contributions. This approach allows to fix more precisely the value of the QCD continuum threshold (often taken ad hoc) at which the optimal result is extracted. We use double ratio of sum rules (DRSR) for determining the SU(3) breakings terms. We also study the effects of the heavy quark mass definitions on these LO results. The SU(3) mass-splittings of about (50-110) MeV and the ones of about (250-300) MeV between the lowest ground states and their 1st radial excitations are (almost) heavy-flavor independent. The mass predictions summarized in Table 4 are compared with the ones in the literature (when available) and with the three Y-c(4260, 4360, 4660) and Y-b(10890) 1(--) experimental candidates. We conclude (to this order approximation) that the lowest observed state cannot be a pure 1(--) four-quark nor a pure molecule but may result from their mixings. We extend the above analyzes to the 0(++) four-quark and molecule states which are about (0.5-1) GeV heavier than the corresponding 1(--) states, while the splittings between the 0(++) lowest ground state and the 1st radial excitation is about (300-500) MeV. We complete the analysis by estimating the decay constants of the 1(--) and 0(++) four-quark states which are tiny and which exhibit a 1/M-Q behavior. Our predictions can be further tested using some alternative non-perturbative approaches or/and at LHCb and some other hadron factories. (c) 2012 Elsevier B.V. All rights reserved.

Probing the relationships between molecular conformation and intermolecular contacts in N,N-dibenzyl-N '-(furan-2-carbonyl)thiourea

In the crystal structure of the title compound, C20H18N2O2S, molecules are linked by bifurcated C-H center dot center dot center dot O hydrogen-bond interactions, giving rise to chains whose links are composed of alternating centrosymmetrically disposed pairs of molecules and characterized by R-2(2)(10) and R-2(2)(20) hydrogen-bonding motifs. Also, N-H center dot center dot center dot S hydrogen bonds form infinite zigzag chains along the [010] direction, which exhibit the C(4) motif. Hirshfeld surface and fingerprint plots were used to explore the intermolecular interactions in the crystal structure. This analysis confirms the important role of C-H center dot center dot center dot O hydrogen bonds in the molecular conformation and in the crystal structure, providing a potentially useful tool for a full understanding of the intermolecular interactions in acylthiourea derivatives.