Purpose: To evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (DFT) methods.   Materials and Methods: Naphazoline belongs to the imidazoline class of sympathomimetics.   The present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of Gaussian program in b3lyp/6-31g le...

Scientists have been developing sources of light with ever-shorter pulse durations, in order to study motion in systems ranging from a golfer’s swing to the motion of atoms within molecules. The shortest pulses produced to date are under 60 attoseconds, i.e. 60 × 10−18 s. One attosecond is to one second as one second is to the age of the universe. For comparison, the classical orbital period of...

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

A mechanistic study of the bimolecular nucleophilic substitution (SN2) reaction for halomethane CH3X (X = Cl, Br, or I) is approached by using symmetry principles and molecular orbital theory. The electrophilicity of the functionalized sp–carbon is attributable to a 2p-orbital-based antibonding MO along the C–X bond. This antibonding MO, upon accepting an electron pair from a nucleophile, gives...

A 3-year-old girl presented with congenital orbital fibrosis. We performed molecular genetic analysis by whole exome and mitochondrial genome sequencing. No pathologic mutation was identified in the present case. To our best knowledge, this study presents the first report on the findings of mutational analysis of a patient with congenital orbital fibrosis.

Optical absorption and ESR spectra of reduced vanadium centres in Ca2NaMg2VjOlz are reported. The spectra are interpreted as arising from tetrahedrally coordinated V" and octahedrally coordinated V". The ESR and optical data are correlated using molecular orbital (MO) theory. The composition of the flux-grown single crystals is analysed and discussed.

In order to understand various aspects of student understanding of atomic orbitals, we have built a 3-D virtual environment – “Virtual Water” – to support the learning of some concepts of Physics and Chemistry at the final high school and first-year university levels. It is centered in the microscopic structure of water and explores, among others, concepts related to atomic and molecular orbita...

We present the first numerical calculation of the (local) metric perturbation produced by a small compact object moving on an eccentric equatorial geodesic around a Kerr black hole, accurate to first order in the mass ratio. The procedure starts by first solving the Teukolsky equation to obtain the Weyl scalar ψ4 using semi-analytical methods. The metric perturbation is then reconstructed from ...