Quantum chemical estimation of thermodynamic and molecular properties of acyclic and aromatic compounds

Authors
Pankratov, AN
Citation
An. Pankratov, Quantum chemical estimation of thermodynamic and molecular properties of acyclic and aromatic compounds, J STRUCT CH, 41(4), 2000, pp. 568-571
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
00224766 → ACNP
Volume
41
Issue
4
Year of publication
2000
Pages
568 - 571
Database
ISI
SICI code
0022-4766(200007/08)41:4<568:QCEOTA>2.0.ZU;2-F
Abstract
The semiempirical MNDO, AM1, and PM3 methods were used to calculate the sta ndard entropies, heats, and Gibbs energies of substance formation as well a s the first ionization potentials and dipole moments for 64 acyclic and aro matic compounds. The linear. dependences P-exp = bP(theor) (P denotes any o f rite properties listed above) are revealed. Variations from the above-men tioned correlations ale considered.