The He I photoelectron (PE) spectra of stilbene (1), 2,2'-dichlorostilbene (2) 2-amino-2'-chlorostilbene (3), 2,2'-diaminostilbene (4) ,and 2,2'-dinitrostilbene (5), all in their trans configuration are recorded and discussed. The electronic structure of 1-5 can well be described on the basis of the composite molecule method and simple Hiickel molecular orbital (HMO) calculations. Results indic...

In this study 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) interaction with carbon nanocone(NC) and nanocone Sheet (NCS) was evaluated by density functional theory. The calculated thermodynamic parameters including Gibbs free energy changes and Enthalpy alterations showed the interaction of TATB with the both nanostructures are exothermic, spontaneous, experimentally possible ...

Different kinds of Local Vertex Invariants (LOVIs) derived from vertex degrees were reviewed and investigated by comparison. Novel LOVIs, based on a multiplicative form of some vertex degrees defined in literature were also proposed. A data set comprised of 730 diverse molecules with 383 different atom types was used to study similarity/diversity of 17 different LOVIs by Principal Component Ana...