Related Experiment Video
Updated: May 13, 2026

Preparation of Contiguous Bisaziridines for Regioselective Ring-Opening Reactions
Published on: July 28, 2022
Comparative molecular field analysis and comparative molecular similarity index analysis studies on 1H NMR chemical
M K Rofouie1, M Salahinejad, J B Ghasemi
1Faculty of Chemistry, Tarbiat Moallem University, Tehran, Iran.
Abstract:
Comparative molecular field analysis (CoMFA), comparative molecular field analysis region focusing (CoMFA-RF) for optimizing the region for the final partial least square analysis, and comparative molecular similarity indices analysis (CoMSIA) methods were employed to develop three-dimensional quantitative structure-activity relationship (3D-QSAR) models of (1)H NMR chemical shift of NH proton of diaryl triazene derivatives. The best orientation was searched by all-orientation search (AOS) strategy to minimize the effect of the initial orientation of the structures. The predictive abilities of CoMFA-RF and CoMSIA models were determined using a test set of ten compounds affording predictive correlation coefficients of 0.721 and 0.754, respectively, indicating good predictive power. For further model validation, cross validation (leave one out), progressive scrambling, and bootstrapping were also applied. The accuracy and speed of obtained 3D-QSAR models for the prediction of (1)H NMR chemical shifts of NH group of diaryl triazene derivatives were greater compared to some computational well-known procedures.
Related Concept Videos
NMR Spectroscopy: Chemical Shift Overview
For instance, the proton...
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
NMR Spectroscopy Of Amines
NMR Spectroscopy of Benzene Derivatives
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds
