Cyclopropanes: Calculation of NMR spectra by ab initio methodology

Tetrahedron

Volumn 54, Issue 3-4, 1998, Pages 337-348

  Sauers, Ronald R ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CYCLOPROPANE DERIVATIVE;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CONFORMATION; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 0032518813     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4020(97)10276-9     Document Type: Article

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35. 3. The reported value for the cyclopropyl carbon (17.3 ppm) also appears to be erronious.
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37. 234 107.9° (104.9°).
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39. 28. NPA utilized NBO 4. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996.
40. 29. The results at the MP2/6-31G* level were similar: 15 (-0.453); 14 (-0.463); 16 (-0.472).
41. 30. For example, the interatomic separations between the proximate protons on carbons c and e in compounds 8 and 10 are 1.984 Å and 2.036 Å , respectively.
42. 31. Electron density plots were prepared from single point calculations at the MP2/6-31G* level using Spartan v 4.0: Wavefunction, Inc. Irvine, CA 92715.
43. 2,4]-norbornane (HF/6-31G*) show no involvement of the σ* orbitals of the ethano-bridges with the cyclopropyl system.
44. 33. Table 10 lists total energies and zero-point energies for most of the molecules in the text.