Modeling NMR Parameters by DFT Methods as an Aid to the Conformational Analysis of cis-Fused 7a(8a)-Methyl Octa(hexa)hydrocyclopenta[d][1,3]oxazines and [3,1]benzoxazines-Reference-Cited by-同舟云学术

Modeling NMR Parameters by DFT Methods as an Aid to the Conformational Analysis of cis-Fused 7a(8a)-Methyl Octa(hexa)hydrocyclopenta[d][1,3]oxazines and [3,1]benzoxazines

Published:2003-03-19 Issue:15 Volume:125 Page:4609-4618
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Tähtinen Petri¹,Bagno Alessandro¹,Klika Karel D.¹,Pihlaja Kalevi¹

Affiliation:

1. Contribution from the Structural Chemistry Group, Department of Chemistry, University of Turku, FIN-20014 Turku, Finland, and Dipartimento di Chimica Organica, Università di Padova, ITA-35131 Padova, Italy

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/ja021237t

Reference56 articles.

1. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

2. Theory and calculation of nuclear spin–spin coupling constants

3. Complete Prediction of the1H NMR Spectrum of Organic Molecules by DFT Calculations of Chemical Shifts and Spin-Spin Coupling Constants

4. Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.

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