Article Per Year (5 Year)
p-Index From 2021 - 2026
0
P-Index
This Author published in this journals
All Journal Emerging Science Journal
Mohammed Bouachrine
MCNS Laboratory, Faculty of Science, Moulay Ismail University, Meknes, Morocco. Materials, Environment & Modeling Laboratory, (ESTM) High School of Technology, Moulay Ismail University, Meknes,
Environmental Science

Published : 1 Documents Claim Missing Document
Claim Missing Document
Check
Articles

Found 1 Documents
Search

 1 
2D-QSPR Study of Olfactive Thresholds for Pyrazine Derivatives Using DFT and Statistical Methods Assia Belhassan; Samir Chtita; Tahar Lakhlifi; Mohammed Bouachrine
Emerging Science Journal Vol 3, No 3 (2019): June
Publisher : Ital Publication

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (946.111 KB) | DOI: 10.28991/esj-2019-01180

Abstract

In this study, we have established two-dimensional quantitative structure propriety relationships (2D-QSPR) model, for a group of 78 molecules based on pyrazine, these molecules were subjected to a 2D-QSPR analyze for their odors thresholds propriety using stepwise Multiple Linear Regression (MLR). The 35 parameters are calculated for the 78 studied compounds using the Gaussian 09W, ChemOffice and ChemSketch softwares. Quantum chemical calculations are used to calculate electronic and quantum chemical descriptors, using the density functional theory (B3LYP/6-31G (d) DFT) methods.The model was used to predict the odors thresholds propriety of the test and training set compounds, and the statistical results exhibited high internal and external consistency as demonstrated by the validation methods.
Co-Authors Assia Belhassan Samir Chtita Tahar Lakhlifi