Premium
Non‐empirical calculations of NMR indirect carbon–carbon coupling constants. Part 11—saturated carbocycles: a reference data set and a practical guide to structural elucidation
Author(s) -
Krivdin Leonid B.
Publication year - 2005
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1515
Subject(s) - chemistry , coupling constant , set (abstract data type) , computational chemistry , carbon fibers , series (stratigraphy) , coupling (piping) , spin (aerodynamics) , thermodynamics , algorithm , physics , quantum mechanics , mathematics , computer science , composite number , engineering , biology , programming language , mechanical engineering , paleontology
Carbon–carbon spin–spin coupling constants, J (C,C), calculated at the SOPPA level for 50 mono‐, bi‐ and polycycloalkanes in 10 previous papers are put in order and discussed on unified grounds. Basic structural trends of J (C,C) established in the original publications are summarized and briefly outlined for the representative series. Many unknown couplings are predicted with high reliability, and this provides a good reference data set and a practical guide to the structural elucidation of saturated carbocycles by means of J (C,C) coupling constants. Copyright © 2004 John Wiley & Sons, Ltd.