This website is designed to assist the user in rapidly locating the relevant or desired content. The primary interface is a single search box located immediately underneath the depiction of a PAH molecule. When a user begins typing a PAH name or CAS number into the search box, a list of matching compounds will appear immediately below. Selecting one of these names from the list using a tap, a mouse click, or using the up/down arrow keys followed by the enter/return key will cause the information on the selected molecule to be displayed in the space immediately below the search box.
The space in which results are displayed is organized into four tabbed sections: Compound Info, 3d Model, Thermochemistry, and UV-Vis Spectra. The data that appears in each tab is described below. Navigation between the tabs is accomplished by clicking on the tabs or by highlighting the tab section by pressing the <tab> key to give focus to the tab section, using the arrow keys to select the desired tab, and then pressing enter/return to go to the selected tab.
A selection of identifying information including
In this tab, a rotatable 3d structure of the molecule is shown. The user may rotate the molecule by clicking and dragging within the molecule display area. This functionality is powered by JSmol which provides additional functionality that is documented on their website. The structures that are displayed have been optimized at the B3LYP/cc-pVDZ level of theory.
In this tab, enthalpy of formation data in the range 0 - 6000 K is given. These data are computed from the results of an energy-extrapolated B3LYP/cc-pVDZ optimization and frequency calculation. The enthalpy of formation is computed within the ideal gas, rigid rotor, harmonic oscillator approximation, and an empirical correction based on a chemical group scheme is applied. For a complete description of how these data were derived, see "First Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives," Thomas C. Allison and Donald R. Burgess Jr., manuscript in preparation.
The data in this section is considered to be "beta" quality and is subject to change in the future. In this section, simulated UV-Vis spectra are presented. These were calculated using time-dependent density functional theory (TDDFT) based on the optimized geometries of the molecules. In the lower portion of the plot, the stick spectrum is plotted as a series of red lines, with the line height proportional to the intensity. In the main portion of the plot, the spectrum derived from broadening the individual peaks (FWHM = 75 cm-1). At this point in time, these spectra have not been calibrated versus experimental spectra or against other theoretical calculations, so we cannot comment on their quality. Please use appropriately.
There are a few additional control on the website which may be helpful in using the site. A menu appears in the upper left of the web site with links to information about the database (About), this help (Help), links to other web sites at NIST that may be of interest (Links), and credits for development of this web site (Credits). Also, the button immediately to the right of the search box will erase the contents of the search box when clicked.