Open AccessProgram for prediction dihedral angle from vicinal coupling constant with 3-sphere approach
Author(s) -
Emerich BARTHA,
Carmen-Irena Mitan,
Constantin Drăghici,
Miron Teodor Căproiu,
Petru FILIP,
Laszlo Tarko,
Robert M. Moriarty
Publication year - 2021
Publication title -
revue roumaine de chimie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.135
H-Index - 21
ISSN - 0035-3930
DOI - 10.33224/rrch.2021.66.2.08
Subject(s) - vicinal , dihedral angle , sign (mathematics) , coupling constant , trigonometry , constant (computer programming) , trigonometric series , trigonometric functions , series (stratigraphy) , mathematical analysis , mathematics , chemistry , geometry , physics , computer science , quantum mechanics , molecule , geology , paleontology , hydrogen bond , programming language
3-Sphere approach is applied on prediction dihedral angle θHnHn+1[deg] only from vicinal coupling constant 3JHnHn+1[Hz] with Java script, in comparation with angles calculated from the differences between two atoms of carbon chemical shift (ΔδCnCn+1[ppm]) and Karplus equations. The trigonometric equations 1, 2 ensuring the right sign along the D-, L series rule.