Program for prediction dihedral angle from vicinal coupling constant with 3-sphere approach | Zendy

Emerich BARTHA | Zendy; CarmenIrena Mitan | Zendy; Constantin Drǎghici | Zendy; Miron Teodor Căproiu | Zendy; Petru Filip | Zendy; Laszlo Tarko | Zendy; Robert M. Moriarty | Zendy

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Program for prediction dihedral angle from vicinal coupling constant with 3-sphere approach

Author(s) -

Emerich BARTHA,

CarmenIrena Mitan,

Constantin Drǎghici,

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 , coupling constant , sign (mathematics) , trigonometry , constant (computer programming) , trigonometric series , series (stratigraphy) , hyperfine coupling , trigonometric functions , mathematical analysis , chemistry , mathematics , geometry , physics , nuclear magnetic resonance , computer science , quantum mechanics , molecule , geology , paleontology , hydrogen bond , programming language , electron paramagnetic resonance

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.

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