ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The C=O bond length and fC=O,C=O, the corresponding harmonic stretching force constant, are calculated ab initio using the 4-31G basis set (augmented by polarization functions on the sulfur and chlorine) with full geometry optimization for the monosubstituted carbonyl compounds RCHO, where R = H, CHO, CH=CH2, CO2H, CH=CHOH, OH, OC(=O)OH, OOH, S—H, Li, F, Cl, and NH2. Straight-line relationships are found in plots of ln[fC=O,C=O] vs. ln[rC=O] for the series of compounds in which carbon atoms and oxygen atoms are bonded directly to the carbonyl carbon, in accordance with the empirical expression f = C′/rn. The slopes and intercepts give n = 7.62 and 6.47, C′ = 62.6 and 48.6, for the lines with carbon and oxygen as the atom bonded directly to the carbonyl carbon, respectively. The point for formaldehyde lies very close to the C line, whereas the points for SH, Li, F, Cl, and NH2 lie closer to the O line.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540020107
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