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Calculations of 1 H NMR coupling constants for conformational studies of isomeric pentofuranosyl nucleosides
Author(s) -
Jaworski Andrzej,
Ekiel Irena
Publication year - 1979
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560160316
Subject(s) - chemistry , coupling constant , computational chemistry , deoxyribonucleosides , coupling (piping) , molecular orbital , organic chemistry , molecule , quantum mechanics , physics , materials science , metallurgy , enzyme
The SCF FPT method in the INDO approximation of molecular orbital theory is employed for calculations of 1 H NMR cisoidal coupling constants in model compounds. Obtained results are used for finding conformational states of α‐xylo‐, β‐lyxo‐, and α‐2′‐deoxyribonucleosides in solution.