TY - JOUR
T1 - A PC program for calculation of dihedral angles from 1H NMR data
AU - Cerda-García-Rojas, Carlos M.
AU - Zepeda, L. Gerardo
AU - Joseph-Nathan, Pedro
N1 - Funding Information:
We are grateful to CoNaCyT for partial financial support.
PY - 1990
Y1 - 1990
N2 - The program ALTONA, written in BASIC, calculates plots of H-C-C-H dihedral angles from proton-proton NMR vicinal coupling constants using an empirically generalized Karplus-type equation, which takes into account the electronegativity and the orientation of the substituents attached to the considered H-C-C-H fragment. Generation of a plot for the fragment results after introduction of the atomic symbols of the substituents (C, H, O, N, S, P, F, Cl, Br, and/or I) and their orientation (+ or -). ALTONA is compiled in Turbo BASIC for PC compatible computers and is included in the present paper as ALTONA.EXE on disk.
AB - The program ALTONA, written in BASIC, calculates plots of H-C-C-H dihedral angles from proton-proton NMR vicinal coupling constants using an empirically generalized Karplus-type equation, which takes into account the electronegativity and the orientation of the substituents attached to the considered H-C-C-H fragment. Generation of a plot for the fragment results after introduction of the atomic symbols of the substituents (C, H, O, N, S, P, F, Cl, Br, and/or I) and their orientation (+ or -). ALTONA is compiled in Turbo BASIC for PC compatible computers and is included in the present paper as ALTONA.EXE on disk.
KW - Conformational analysis
KW - Dihedral angles
KW - Karplus-type equation
KW - NMR proton couplings
KW - PC program
UR - http://www.scopus.com/inward/record.url?scp=30644473870&partnerID=8YFLogxK
U2 - 10.1016/0898-5529(90)90113-M
DO - 10.1016/0898-5529(90)90113-M
M3 - Artículo
SN - 0898-5529
VL - 3
SP - 113
EP - 118
JO - Tetrahedron Computer Methodology
JF - Tetrahedron Computer Methodology
IS - 2
ER -