Polynuclear Aromatic Hydrocarbons
What is the difference between polynuclear aromatic hydrocarbons and polycyclic aromatic hydrocarbons?
Polynuclear aromatic hydrocarbons include the beginning building blocks of polycyclic aromatic hydrocarbons. Both are abbreviated PAH, however polynuclear aromatic hydrocarbons include, benzene, styrene and other monocyclic aromatic compounds that play many of the same roles as polycyclic aromatic compounds in the environment, combustion or outer space.
What is a PAH and why should I be interested in them?
Polynuclear aromatic hydrocarbons (PAH), compounds composed of fused aromatic rings,1 are often the most thermodyamically stable isomeric form for given inventories of carbon and hydrogen atoms.2 Thus, these ubiquitous molecules have been the focus of inquiry across several areas of science including the literature of asphaltenes, interstellar dust and gas clouds, combustion research, and, most recently, studies of graphene.3–7 Similar structural features also appear in fullerenes and nanotubes, and, because these classes of materials share similar bonding, similar diagnostic tools have been applied to their study.
A Quick Introduction to PAH Structure: Taxonomical Approaches
See this page.
PAH Agglomeration.
What are the sources of data in the PAH Database
HOMO LUMO Gap (HLG) and the MO energy levels are calculated from DFT calculations using NWChem 6.5 with 6-31g*/B3LYP or 6-31+g*/B3LYP basis set and functional.
Electrostatic potential and partial charges on the atoms are calculated by NWChem from the DFT results.
Location of double bonds and aromatic sextets are determined using HOMA analysis of the geometry optimized PAH molecule.
What are the File Structures for Downloadable Files
*.xyz files are an ASCII text file of 5 columns: atomic symbol, atomic number, x, y and z position in the molecule in Angstroms.
*.q files are an ASCII text file of 6 columns: atomic symbol, atomic number, x, y and z position in the molecule in Angstroms, and partial charge of the atom.
*.mol files are JMOL files in version 2 structure.
What Future Features Can We Expect?