ISSN:
1573-4951
Keywords:
Charge calculations
;
π Systems
;
Nitro compounds
;
Cyano compounds
;
Amino compounds
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A previously described method for calculating partial atomic charges in molecules has been applied to a variety of different functional groups withπ electrons. Theπ charges have been determined by varying the relevant Hückel coulombic and resonance integrals so as to reproduce the experimental dipole moments of known compounds. These include nitro, cyano, mercapto and thiocarbonyl compounds, anilines and a series of heterocyclic ring compounds involving nitrogen, oxygen and sulphur atoms. The calculated dipole moments are in good agreement with experimental values and are a considerable improvement on other calculated values, while requiring only a fraction of the computational time necessary for more rigorous methods. The resultingπ densities compare favourably with other theoretical (CNDO, MNDO and STO-3G) methods.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01557727
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