Correlation between retention indices and quantum-chemical descriptors of ketones and aldehydes on stationary phases of different polarity

2001 ◽  
Vol 428 (1) ◽  
pp. 73-82 ◽  
Author(s):  
Tamás Körtvélyesi ◽  
Miklós Görgényi ◽  
Károly Héberger
Keyword(s):  
Quantum Chemical ◽  
Stationary Phases ◽  
Retention Indices ◽  
Quantum Chemical Descriptors ◽  
Chemical Descriptors

Theoretical characterization of gas–liquid chromatographic stationary phases with quantum chemical descriptors

2009 ◽  
Vol 1216 (12) ◽  
pp. 2540-2547 ◽  
Author(s):  
Eufrozina A. Hoffmann ◽  
Zoltan A. Fekete ◽  
Robert Rajkó ◽  
István Pálinkó ◽  
Tamás Körtvélyesi
Keyword(s):  
Quantum Chemical ◽  
Stationary Phases ◽  
Quantum Chemical Descriptors ◽  
Chemical Descriptors ◽  
Theoretical Characterization ◽  
Liquid Chromatographic

Reactivity of fullerenes. Quantum-chemical descriptors versus curvature

1995 ◽  
Vol 338 (1-3) ◽  
pp. 293-301 ◽  
Author(s):  
K. Choho ◽  
W. Langenaeker ◽  
G. Van De Woude ◽  
P. Geerlings
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Descriptors ◽  
Chemical Descriptors

scholarly journals A QUANTUM-CHEMICAL DESCRIPTORS OF CARBONIC ANHYDRASE CA(I) INHIBITION BY AROMATIC SULFONYL AMIDES

2020 ◽  
Vol 2 (29(56)) ◽  
pp. 27-30
Author(s):  
E.N. Krylov ◽  
L.V. Virzum ◽  
I.D. Kryukova
Keyword(s):  
Nitrogen Atom ◽  
Carbonic Anhydrase ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Descriptors ◽  
Carbonic Anhydrase Inhibition ◽  
Chemical Descriptors ◽  
Quantum Parameters

The quantum parameters of aromatic sulfonylamides are determined to describe their interaction with carbonic anhydrase at the theory level M06/6-311 ++G**(SMD). The molecular electrostatic potential on the nitrogen atom in sulfamides and Hirschfeld charge on this atom have been found to appear to be adequate and determinative descriptors of carbonic anhydrase inhibition.

scholarly journals Mechanistic Chromatographic Column Characterization for the Analysis of Flavonoids Using Quantitative Structure-Retention Relationships Based on Density Functional Theory

2020 ◽  
Vol 21 (6) ◽  
pp. 2053 ◽  
Author(s):  
Bogusław Buszewski ◽  
Petar Žuvela ◽  
Gulyaim Sagandykova ◽  
Justyna Walczak-Skierska ◽  
Paweł Pomastowski ◽  
...  
Keyword(s):  
Electrostatic Interactions ◽  
Density Functional ◽  
Stationary Phases ◽  
Retention Mechanism ◽  
Quantitative Structure ◽  
Quantum Chemical Descriptors ◽  
Functional Theory ◽  
Dispersion Effects ◽  
Chemical Descriptors ◽  
Structure Retention

This work aimed to unravel the retention mechanisms of 30 structurally different flavonoids separated on three chromatographic columns: conventional Kinetex C18 (K-C18), Kinetex F5 (K-F5), and IAM.PC.DD2. Interactions between analytes and chromatographic phases governing the retention were analyzed and mechanistically interpreted via quantum chemical descriptors as compared to the typical ‘black box’ approach. Statistically significant consensus genetic algorithm-partial least squares (GA-PLS) quantitative structure retention relationship (QSRR) models were built and comprehensively validated. Results showed that for the K-C18 column, hydrophobicity and solvent effects were dominating, whereas electrostatic interactions were less pronounced. Similarly, for the K-F5 column, hydrophobicity, dispersion effects, and electrostatic interactions were found to be governing the retention of flavonoids. Conversely, besides hydrophobic forces and dispersion effects, electrostatic interactions were found to be dominating the IAM.PC.DD2 retention mechanism. As such, the developed approach has a great potential for gaining insights into biological activity upon analysis of interactions between analytes and stationary phases imitating molecular targets, giving rise to an exceptional alternative to existing methods lacking exhaustive interpretations.

Sign in / Sign up

Export Citation Format

Share Document