Calculated molecular properties of polycyclic aromatic hydrocarbons

Book · Thu Jan 01 04:00:00 UTC 1987

OSTI ID:5615068

Hites, R A; Simonsick, Jr, W J

This volume contains a compilation of calculated molecular properties for 272 polycyclic aromatic hydrocarbons (PAH) and monomethylated PAH, listed in sequence according to their increasing molecular weight. The Chemical Abstracts Registry number is also included for easy reference. The molecular properties were calculated using the semiempirical MDCO method with geometric optimization. These parameters include the heats of formation, the frontier orbital energies, the electronic and nuclear energies, the dipole moment, and the net atomic charges on each atom. The shape parameter and the length/breadth ratio from the optimized geometries is also computed.

• OSTI ID: 5615068
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AROMATICS
CHEMICAL PROPERTIES
CLASSIFICATION
DIPOLE MOMENTS
DOCUMENT TYPES
ELECTRONIC STRUCTURE
HYDROCARBONS
MOLECULAR STRUCTURE
MOLECULAR WEIGHT
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLYCYCLIC AROMATIC HYDROCARBONS
REVIEWS
STRUCTURAL CHEMICAL ANALYSIS
THERMODYNAMIC PROPERTIES