In the title compound, (C(4)H(12)N(2))[ZnCl(4)], the Zn atom adopts a slightly distorted tetra-hedral geometry. In the crystal, the dication and dianion inter-act by way of N-H⋯Cl and N-H⋯(Cl,Cl) hydrogen bonds to result in a layered network propagating in (010). The hydrogen-bonding network is unbalanced, with three Cl atoms accepting two hydrogen bonds each and one Cl atom not accepting any h...

In this paper we compute the emission coming from the direct recombination of free electrons to a given shell (n ≥ 2) during the epoch of cosmological hydrogen recombination. This contribution leads to a total of one photon per recombined hydrogen atom and therefore a ∼ 30 − 88 % increase of the recombination spectrum within the frequency range 1 GHz ≤ ν ≤ 100 GHz. In particular the Balmer-cont...

In the crystal structure of the title compound, C(43)H(34)N(3)O(5) (+)·C(6)H(2)N(3)O(7) (-)·C(3)H(6)O, the large dimension and shape of the cation are responsible for the elongation of the ortho-rhom-bic unit cell. The ions and acetone mol-ecules are linked together by a system of hydrogen bonds involving an inter-molecular hydrogen bond between one N atom of the cation and the O atom of aceton...

The title hydrated quinoline derivative, C(11)H(9)NO(3)·2H(2)O, crystallizes as a zwitterion in which the quinoline N atom is protonated. The quinoline ring is essentially planar, with a maximum deviation of 0.017 (2) Å. An intra-molecular N-H⋯O hydrogen bond between the protonated N atom and the O atom of the carboxyl-ate group in the zwitterion forms an S(5) ring motif. In the crystal, the zw...

In the title compound, [V(C(7)H(3)NO(4))O(C(10)H(8)N(2))]·C(2)H(5)OH, the V(IV) atom exhibits a distorted octa-hedral coordination environment formed by two pyridyl N atoms of 2,2'-bipyridine (bpy), the vanadyl O atom, and two carboxyl-ate O atoms and one pyridyl N atom of the tridentate pyridine-2,6-dicarboxyl-ate (pydc(2-)) ligand. The pyridyl N atom of the pydc(2-) anion and one pyridyl N at...

Long-time molecular dynamics (MD) simulations are now able to fold small proteins reversibly to their native structures [Lindorff-Larsen K, Piana S, Dror RO, Shaw DE (2011) Science 334(6055):517-520]. These results indicate that modern force fields can reproduce the energy surface near the native structure. To test how well the force fields recapitulate the other regions of the energy surface, ...

A green methodology for the development of the synthesis of dihydropyrimidinones via a clean multi-component Biginelli reaction by using cyclohexane-1,4-diyl bis (hydrogen sulfate) (CDBH) as an effective catalyst in water and solvent-free conditions was reported. This sulfonated catalyst is an efficient and environmentally benign homogeneous catalysts which characterized by using different tech...

We present a detailed study about ion-atom-atom three-body recombination in hydrogen and deuterium plasmas based on classical trajectory calculations hyperspherical coordinates. Our results, due to the predominant role of long-range charged-induced dipole interaction, indicate that H$_2^+$ D$_2^+$ are main reaction products case plasmas, respectively. Besides, we find more steep energy-dependen...

In the title compound, C(10)H(12)N(6)·C(2)H(5)OH, the planarity of the heterocyclic system is slightly distorted at the triazine ring (r.m.s. deviation = 0.1191 Å), which adopts a conformation best described as inter-mediate between a flattened twisted boat and a half-boat with the tertiary Csp(3) atom at the bow. In the crystal, mol-ecules form centrosymmetric dimers connected by N⋯H-O and O⋯H...