Carbon‐13 n.m.r. and CNDO/S study of 1,3‐indandione and heterocyclic analogues
- 1 September 1976
- journal article
- research article
- Published by Wiley in Magnetic Resonance in Chemistry
- Vol. 8 (9) , 457-460
- https://doi.org/10.1002/mrc.1270080906
Abstract
13C n.m.r. spectra are reported for 1,3‐indandione, phthalic anhydride, thiophthalic anhydride, and phthalimide in chloroform‐d solution. The 13C chemical shifts have also been calculated by means of Pople's perturbation theory using CNDO/S wave functions; the agreement between theoretical and experimental values is improved when an empirical charge‐dependent term is added to the calculated diamagnetic and paramagneitc contributions.Keywords
This publication has 17 references indexed in Scilit:
- Dipole moments and absorption spectra of heterocyclic diketonesJournal of the Chemical Society, Perkin Transactions 2, 1976
- The proton magnetic resonance of heterocyclic diketonesMagnetic Resonance in Chemistry, 1975
- Carbon‐13 NMR spectroscopy of the biological pigments luteoskyrin and rugulosin and some polyhydroxyanthraquinone analoguesMagnetic Resonance in Chemistry, 1975
- CNDO CI calculations on second-row moleculesTheoretical Chemistry Accounts, 1974
- An INDO investigation of the stereochemistry and N.M.R. parameters of the pyridinaldehydesMolecular Physics, 1973
- Die Kristallstruktur des Phtalimids (Kladnoit)Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1972
- Valence shell calculations on polyatomic molecules. II. Complete neglect of differential overlap-self-consistent field calculations on monosubstituted benzenesThe Journal of Physical Chemistry, 1968
- Valence-shell calculations on polyatomic molecules. I. Complete neglect of differential overlap self consistent field calculations on nitrogen and oxygen heterocyclicsJournal of the American Chemical Society, 1967
- 13C N.M.R. STUDIES: PART III. CARBON-13 N.M.R. SPECTRA OF SUBSTITUTED ACETOPHENONESCanadian Journal of Chemistry, 1965
- Molecular-Orbital Theory of Diamagnetism. I. An Approximate LCAO SchemeThe Journal of Chemical Physics, 1962