Artikel ; Online: 2D-QSPR Study of Olfactive Thresholds for Pyrazine Derivatives Using DFT and Statistical Methods
Emerging Science Journal, Vol 3, Iss 3, Pp 179-
2019 Band 186
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 ... ...
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. |
---|---|
Schlagwörter | Olfactive thresholds ; Pyrazine ; Quantitative Structure Propriety Relationship ; Density Functional Theory ; Multiple Linear Regression ; Technology (General) ; T1-995 ; Social sciences (General) ; H1-99 |
Thema/Rubrik (Code) | 541 |
Sprache | Englisch |
Erscheinungsdatum | 2019-06-01T00:00:00Z |
Verlag | Ital Publication |
Dokumenttyp | Artikel ; Online |
Datenquelle | BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl) |
Volltext online
Zusatzmaterialien
Kategorien
Fernleihe an ZB MED
Sie können sich den gewünschten Titel als lokale Nutzerin oder lokaler Nutzer von ZB MED direkt an den Standort Köln schicken lassen.