Development of a general quantum-chemical descriptor for steric effects: Density functional theory based QSAR study of herbicidal sulfonylurea analogues

2006 ◽  
Vol 27 (13) ◽  
pp. 1571-1576 ◽  
Author(s):  
Zhen Xi ◽  
Zhihong Yu ◽  
Congwei Niu ◽  
Shurong Ban ◽  
Guangfu Yang
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Steric Effects ◽  
Qsar Study ◽  
Functional Theory ◽  
Quantum Chemical Descriptor ◽  
General Quantum ◽  
Chemical Descriptor

Electronic or steric effects: Detailed DFT investigations of titanium amino based Kaminsky type olefin catalysts

2018 ◽  
Author(s):  
Jörg Saßmannshausen
Keyword(s):  
Density Functional Theory ◽  
Strong Correlation ◽  
Density Functional ◽  
Steric Effects ◽  
Aryl Group ◽  
Functional Theory

We report detailed Density Functional Theory (DFT) investigations of a series of structurally similar titanium (IV) chelating σ-aryl catalysts. Particular attention was paid to the electronic charges of the Ti, C ipso of the substituted aryl group and the benzylic CH<sub>2</sub> and C<i><sub>ipso</sub></i> atoms. The Bader and NBO derived charges were compared with the recently reported polymerisation results by Chan. We found a strong correlation between the relative energies of one of the computed isomers and the activity of the catalyst. Neither NBO nor Bader charges could be convincingly correlated to the observed activity.

A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

2016 ◽  
Vol 39 (3-4) ◽  
Author(s):  
Sandeep Pokharia ◽  
Rachana Joshi ◽  
Mamta Pokharia ◽  
Swatantra Kumar Yadav ◽  
Hirdyesh Mishra
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

scholarly journals Thermodynamic Parameters of PbTe Crystals: DFT-Calculations

2015 ◽  
Vol 16 (1) ◽  
pp. 28-33
Author(s):  
D. M. Freik ◽  
B. P. Volochanska ◽  
T. O. Parashchuk
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Electronic Structure ◽  
Thermodynamic Parameters ◽  
Quantum Chemical ◽  
Density Functional ◽  
Cubic Phase ◽  
Functional Theory ◽  
Temperature Dependences ◽  
Analytical Expressions

Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters. According to density functional theory (DFT) and using the hybrid valence base set B3LYP the temperature dependence of the energy ΔE and the enthalpy ΔH of formation, Gibbs free energy ΔG, entropy ΔS, specific heat at constant volume CV and pressure CP of the crystals have been found. The analytical expressions of the temperature dependences of presented thermodynamic parameters which was approximated from the quantum- chemical calculations data and with using mathematical package Maple 14 have been received.

scholarly journals Quantum Chemical Calculations on Locked Nucleic Acid based Modifications: A Density Functional Theory (DFT) Study

2020 ◽  
Author(s):  
Mallikarjunachari Uppuladinne ◽  
Dikshita Dowerah ◽  
Uddhavesh Sonavane ◽  
Suvendra Kumar Ray ◽  
Ramesh Deka ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Locked Nucleic Acid ◽  
Dft Study ◽  
Functional Theory
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