Symplectic reduction of the planar dynamics of a non-collinear triatomic molecule leads eventually to an internal phase space with symplectic dynamics in the bond lengths and bond angle. For the overall and internal angular velocities, the dynamic and geometric phases describe conditions for the separation of energies and separation of dynamics. @ 1997 Published by Elsevier Science B.V.

The mol-ecule of the title compound, C(22)H(26)O(2), exhibits C(i) mol-ecular symmetry with a crystallographic inversion centre at the mid-point of the central C-C bond. A kink in the mol-ecule is defined by the torsion angle of 66.7 (2)° about this central bond of the alkyl bridge.

In the title compound, C(14)H(13)NO(3)S, the N-H bond in is anti to the C=O bond. The dihedral angle between the two aromatic rings is 79.4 (1)°. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, generating C(4) chains.

In the title benzoyl-hydrazide derivative, C15H14N2O2, the dihedral angle between the planes of the two phenyl rings is 12.56 (9)°. The azomethine double bond adopts an E configuration stabilized by an N-H⋯O hydrogen bond. In the crystal, the components are linked by C-H⋯O inter-actions to form chains along the b axis.

The mol-ecule of the title compound, C(18)H(19)N(3)O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the planes of the two benzene rings is 2.62 (11)°. A strong intra-molecular O-H⋯N hydrogen bond stabilizes the mol-ecular conformation.

We have performed a series of 10 ns Molecular Dynamics simulations of the sodium octanoate micelle in aqueous solution in the constant NpT ensemble, at p = 1 bar and T = 300 K. Two molecular topologies were studied, one with all internal degrees of freedom and the other constraining bond stretching and angle bending degrees of freedom. Two Lennard-Jones parameters for sodium ions, namely the OP...

Transition-metal Kβ X-ray emission spectroscopy (XES) is a developing technique that probes the occupied molecular orbitals of a metal complex. As an element-specific probe of metal centers, Kβ XES is finding increasing applications in catalytic and, in particular, bioinorganic systems. For the continued development of XES as a probe of these complex systems, however, the full range of factors ...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

It is well known that fibers improve the performance of cementitious composites by acting as bridging ligaments in cracks. Such bridging behavior is often studied through fiber pullout tests. The relation between the pullout force vs. slip end displacement is characteristic of the fiber-matrix interface. However, such a relation varies significantly with the fiber inclination angle. In the curr...

In the title compound, C(15)H(14)ClNO, the N-H bond is trans to the C=O bond. The dihedral angle between the two aromatic rings is 5.5 (2)°. In the crystal, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into chains running along the a axis.