ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
A bond and group equivalent scheme that allows the calculation of heats of formation of alkenes from ab initio 6-31G* energies has been developed. For a group of 26 compounds, the root mean square (rms) error for the calculated heat of formation was 0.78 kcal/mol. Heats of formation have been predicted for an additional nine compounds for which the experimental values are either unknown or suspect. The heats of hydrogenation of barrelene and related compounds are discussed. © 1994 by John Wiley & Sons, Inc.
Zusätzliches Material:
9 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540151213
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