Ab initio heats of formation of medium-sized hydrocarbons. 11. The benzenoid aromatics

Journal Article · Wed Jul 19 04:00:00 EDT 1989 · Journal of the American Chemical Society; (USA)

DOI:https://doi.org/10.1021/ja00197a026· OSTI ID:7071370

Schulman, J M; Peck, R C; Disch, R L ^[1]

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1. City Univ. of New York, NY (USA) Queens College, Flushing, NY (USA)

Ab initio calculations have been performed at the SCF level in the STO-3G, 3-21G, and 6-31G* basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid aromatics can be computed accurately in all three bases and (2) there exist group equivalents for each basis set that enable conversion of ab initio total SCF energies to accurate heats of formation. Several examples demonstrate the extension of the method to substituted benzenes. The implications of these results concerning the correlation energies of aromatic hydrocarbons and the relationship of finite planar aromatics to the infinite graphitic sheet are discussed.

• OSTI ID: 7071370
• Journal Information: Journal of the American Chemical Society; (USA), Journal Name: Journal of the American Chemical Society; (USA) Vol. 111:15; ISSN 0002-7863; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AROMATICS
BENZENE
CALCULATION METHODS
DATA
ENTHALPY
FORMATION HEAT
HYDROCARBONS
INFORMATION
MATHEMATICAL MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
PHYSICAL PROPERTIES
POLYCYCLIC AROMATIC HYDROCARBONS
REACTION HEAT
THEORETICAL DATA
THERMODYNAMIC PROPERTIES