The equilibrium geometry and harmonic frequencies of the 6-methylnicotinic acid, were determined and analyzed at DFT level employing the basis set 6-311+G(d,p). The skeleton of the optimized molecule is non-planar. In general, a good agreement between experimental and calculated normal modes of vibrations has been observed. The molecular electrostatic potential surface has been used along with ...

considering the network structure is one of the new approaches in studying stochastic pert networks (spn). in this paper, planar networks are studied as a special class of networks. two structural reducible mechanisms titled arc contraction and deletion are developed to convert any planar network to a series-parallel network structure. in series-parallel spn, the completion time distribution fu...

Density functional theory is in principle exact and includes also long-range interactions, such as the van der Waals interactions. These are, however, part of the exchange-correlation energy functional that needs to be approximated, and are absent in the local and semilocal standard implementations. Recently a density functional which includes van der Waals interactions for planar systems has b...

Planar chromatography was used for one of the final steps of multistage analysis of chosen organic compounds (polycyclic aromatic compounds, nicotine and their derivatives) occurring in tobacco smoke as well as their transformation products. These investigations present various development and detection modes, as well as the possibility of new stationary phase c30 application. The application o...

Considering the network structure is one of the new approaches in studying stochastic PERT networks (SPN). In this paper, planar networks are studied as a special class of networks. Two structural reducible mechanisms titled arc contraction and deletion are developed to convert any planar network to a series-parallel network structure. In series-parallel SPN, the completion time distribution f...

An antiaromatic molecular propeller acts as a strong electron acceptor, fluorophore, and dye in bulk heterojunction solar cells. In their Research Article (e202212293), Glib V. Baryshnikov, Colin Nuckolls, Michael Pittelkow, co-workers report how annulation of four perylene diimides to tetraoxa[8]circulene gives dynamic non-planar π-conjugated molecule with 32 aromatic rings surrounding central...

A solid-phase synthesis of tetrahydroquinoline-derived polycyclic 4, having a medium size ring with an enamide functionality, was achieved from tetrahydroquinoline derivative 3 in five steps with overall 40-45% yield. An enantiopure, tetrahydroquinoline-derived beta-amino ester, 1, was converted into compound 2 that has a free phenolic hydroxyl group as an anchoring site for solid-phase synthes...

Void-defect induced magnetism of graphene molecule was recently reported in our previous paper this series study. This investigated the case hydrogenated molecule, chemical term, polycyclic aromatic hydrocarbon (PAH). Molecular infrared spectrum obtained by density functional theory compared with astronomical observation. on PAH caused serious structure change. Typical example C23H12 had two ca...