In this work the electrooxidation half-wave potentials of some Benzoxazines were predicted from their structural molecular descriptors by using quantitative structure-property relationship (QSAR) approaches. The dataset consist the half-wave potential of 40 benzoxazine derivatives which were obtained by DC-polarography. Descriptors which were selected by stepwise multiple selection procedure ar...

In the title compound, C(27)H(31)N(4)O(3) (+)·BF(4) (-), the central N atom is protonated. The three arms form a pocket and one amidic O atom accepts an inter-molecular hydrogen bond with the protonated amine. The tetra-fluoro-borate anion is outside the cavity and is hydrogen bonded to one amide N atom. Adjacent organic cations are connected by a pair of N-H⋯O hydrogen bonds, forming a chain.

The mol-ecule of the title compound, C16H16ClN3O3S·H2O, is L-shaped being bent at the S atom; the S-N-C-C torsion angle is 132.0 (3)°. The central part of the mol-ecule, C-C-N-N=C, is almost linear, with the C-C-N-N and C-N-N=C torsion angles being -174.1 (2) and 176.0 (2)°, respectively. The dihedral angle between the p-toluene-sulfonyl ring and the S-N-C-C(=O) segment is 67.5 (4)°, while that...

The two aromatic rings of the title compound, C(11)H(11)N(3)O, are nearly perpendicular to one another, with a dihedral angle between their planes of 80.52 (18)°. In the crystal, the amino N atom is a hydrogen-bond donor to the pyrazine N(1) atom of an inversion-related mol-ecule and the hy-droxy O atom is a hydrogen-bond donor to the pyrazine N(4) atom of another mol-ecule. The two hydrogen bo...

The Cu(II) atom in the title compound, [Cu(NO(3))(2)(C(20)H(40)N(4))], is N,N',N'',N'''-chelated by the macrocyclic ligand: the four N atoms form a square, above and below which are located the O atoms of the nitrate ions. The metal atom exists in a tetra-gonally distorted octa-hedron, on a special position of [Formula: see text] site symmetry. One of the amino groups is hydrogen bonded to an O...

The planes of the aromatic rings of the title compound, C(12)H(12)N(2)O, are twisted by 50.33 (15)°. The phenol O atom is a hydrogen-bond donor to the pyridine N atom, resulting in the formation of an eight-membered ring in the mol-ecule. The amino N atom is a hydrogen-bond donor to the phenol O atom of an adjacent mol-ecule; this hydrogen bond leads to the formation of a helical chain that run...

A close inspection on the 3D hydrogen atom Hamiltonian revealed formal eigenvectors often discarded in the literature. Although not in its domain, such eigenvectors belong to the Hilbert space, and so their time evolution is well defined. They are then related to the 1D and 2D hydrogen atoms and it is numerically found that they have continuous components, so that ionization can take place. PAC...

The quantum mechanical nature of an electron bound to a nucleus is well-shown by the discrete emission lines observed in spectroscopy of hydrogenic atoms. We determine the calibration of the spectroscopic apparatus used by measuring the emission lines of mercury. We then determine the value of the hydrogen Rydberg constant by measuring the Balmer emission lines of hydrogen along with the ratio ...

In the crystal structure of the zinc(II) complex of bicine, [Zn(C(6)H(12)NO(4))(2)], the deprotonated amino acid O,N,O'-chelates to the metal atom through a carboxyl-ate O atom, a hy-droxy O atom and the N atom, the three atoms occupying fac positions of the distorted octa-hedron surrounding the metal atom. The metal atom lies on a center of inversion. The uncoordinated carboxyl-ate O atom is h...