Carbon-13 chemical shifts of the carbonyl group. VIII. Approximate self-consistent-field perturbation theory

Journal Article · Wed Aug 18 00:00:00 EDT 1976 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00433a004· OSTI ID:7337765

Maciel, G E; Dallas, J L; Miller, D P

The previously reported SCF perturbation theory of /sup 13/C chemical shifts at the modified INDO level has been extended to oxygen-containing compounds. A promising level of qualitative agreement has been observed between calculated and experimental trends amont alcohols, aldehydes, ketones, carboxylic acids, and their corresponding isoelectronic hydrocarbons. Relationships between computed electron density elements and /sup 13/C shifts are explored, but only limited correlations are found. The modified INDO parameters chosen for oxygen tend to exaggerate the degree of electronic polarizations associated with oxygen in organic compounds. The role of intermolecular interactions, mainly hydrogen bonding, is explored by means of calculations on configurations that model suspected interactions.

• Research Organization: Colorado State Univ., Fort Collins
• OSTI ID: 7337765
• Journal Information: J. Am. Chem. Soc.; (United States), Vol. 98:17
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALCOHOLS
PERTURBATION THEORY
ALDEHYDES
CARBOXYLIC ACIDS
KETONES
CARBON 13
CHEMICAL SHIFT
INTERMOLECULAR FORCES
ISOTOPE EFFECTS
NUCLEAR MAGNETIC RESONANCE
SELF-CONSISTENT FIELD
CARBON ISOTOPES
EVEN-ODD NUCLEI
HYDROXY COMPOUNDS
ISOTOPES
LIGHT NUCLEI
MAGNETIC RESONANCE
NUCLEI
ORGANIC ACIDS
ORGANIC COMPOUNDS
RESONANCE
STABLE ISOTOPES
400302* - Organic Chemistry- Isotope Effects- (-1987)
400104 - Spectral Procedures- (-1987)