In this paper we introduce a novel methodology to transmit the origin to the center of a polygon in a molecule structure such that the special axis be perpendicular to the plane containing the polygon. The mathematical calculation are described completely and the algorithm will be showed as a computer program.

The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT ac...

We applied density functional theory (DFT) to study three polycyclic aromatic compounds (PAHs), corannulene, coronene, and circulene, for the preparation of twelve new buckyballs withmolecular dimensions of less than a nanometer.The results showed that the corannulene molecule is bowl-shaped, the coronene molecule is planar, and the circulene molecule has a unique saddle-shaped structure. Cycli...

The reversed-phase chromatographic behavior of planar and non-planar polycyclic aromatic hydrocarbons (PAHs) is investigated on tetraphenylporphyrin and two metallotetraphenylporphyrin [Sn(IV), In(III)] bonded stationary phases using methanol-water and acetonitrile-water as mixed solvent mobile phases. Large differences in the capacity factors of aromatic solute pairs having the same number of ...

Electronic structure of non-planar organic molecule [n]CPP was investigated using photoelectron spectroscopy.

Over 130 molecules have been identified in the interstellar gas and circumstellar shells, the largest among them is a carbon chain with 13 atoms and molecular weight of 147 (twice that of the simplest amino acid glycine). The high reliability of astronomical identifications, as well as the fairly accurate quantitative analysis which can often be achieved, is emphasized. Glycine itself has been ...

Topologically divers PAHs with planar, twisted and negatively curved topologies were obtained from polycyclic phospholes using pericyclic reactions.

In this paper, an efficient numerical scheme based on uniform Haar wavelets is used to solve the non-planar Burgers equation. The quasilinearization technique is used to conveniently handle the nonlinear terms in the non-planar Burgers equation. The basic idea of Haar wavelet collocation method is to convert the partial differential equation into a system of algebraic equations that involves a ...

Properties as different as resonance energies and magnetic ring-currents are investigated and a non-empirical system of increments is proposed. It is shown that the :n:-electron properties of · conjugated, polycyclic hydrocarbons are additive over all conjugation circuits that can be identified in the molecule. The contribution from each individual conjugation circuit is calculated non-empirica...