The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices

2007 ◽  
Vol 13 (6-7) ◽  
pp. 651-663 ◽  
Author(s):  
Paweł Szarek ◽  
Akitomo Tachibana
Keyword(s):  
Theoretical Study ◽  
Chemical Interaction ◽  
Reactivity Indices

Theoretical Study on the Regioselectivity of the B80Buckyball in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices

2011 ◽  
Vol 115 (32) ◽  
pp. 9069-9080 ◽  
Author(s):  
Jules Tshishimbi Muya ◽  
Frank De Proft ◽  
Paul Geerlings ◽  
Minh Tho Nguyen ◽  
Arnout Ceulemans
Keyword(s):  
Theoretical Study ◽  
Reactivity Indices ◽  
Nucleophilic Reactions

scholarly journals A Theoretical Study of the Relationships between Electronic Structure and CB1 and CB2 Cannabinoid Receptor Binding Affinity in a Group of 1-Aryl-5-(1-H-pyrrol-1-yl)-1-H-pyrazole-3-carboxamides

2014 ◽  
Vol 2014 ◽  
pp. 1-15
Author(s):  
Francisco Salgado-Valdés ◽  
Juan S. Gómez-Jeria
Keyword(s):  
Binding Affinity ◽  
Receptor Binding ◽  
Theoretical Study ◽  
Cannabinoid Receptor ◽  
Geometry Optimization ◽  
Wave Functions ◽  
Binding Affinities ◽  
Full Geometry Optimization ◽  
Receptor Binding Affinity ◽  
Reactivity Indices

We report the results of a search for model-based relationships between hCB1 and hCB2 receptor binding affinity and molecular structure for a group of 1-aryl-5-(1-H-pyrrol-1-yl)-1-H-pyrazole-3-carboxamides. The wave functions and local atomic reactivity indices were obtained at the B3LYP/6-31G(d,p) levels of theory with full geometry optimization. Interaction pharmacophores were generated for both receptors. The main conclusions of this work are as follows. (1) We obtained statistically significant equations relating the variation of hCB1 and hCB2 receptor binding affinities with the variation of definite sets of local atomic reactivity indices. (2) The interaction of the molecules with the hCB1 and hCB2 receptors seems to be highly complex and mainly orbital controlled. (3) The interaction mechanisms seem to be different for each type of receptor. This study, contrarily to the statistically backed ones, is able to provide a microscopic insight of the mechanisms involved in the binding process.

scholarly journals Theoretical Study of Reaction Between Nitrilimine and 1,4 Oxazine 2 Carboxylate by MP2 and DFT Methods

2018 ◽  
Vol 34 (6) ◽  
pp. 2992-2997
Author(s):  
H. El-Hadki ◽  
F. Hlimi ◽  
M. Salah ◽  
K. Marakchi ◽  
N. Komiha ◽  
...  
Keyword(s):  
Energy Surface ◽  
Theoretical Study ◽  
Basis Set ◽  
Dft Methods ◽  
Reactivity Indices ◽  
B3lyp Method ◽  
Transition Structures ◽  
Potential Energy Surface Calculation ◽  
Good Agreement ◽  
Surface Calculation

The regioselectivity of the reaction between phenyldiazen-1-ium-1-ylidene p-tolyl methanide and ethyl 4-benzoyl-4H-benzo [1,4]oxazine-2-carboxylate were studied by means of the DFT/B3LYP method coupled by the 6-31g(d) basis and MP2 in connection with 6-31G(d) and 6-31G+(d,p) basis set. The mechanism of this regioselectif reaction has performed by transition state optimization, evaluation of the potential energy surface, calculation of IRC and reactivity indices. Location and verification of minima and transition structures have been realized by using the Berny's algorithm. The process of formation of the two regioisomers is achieved through concerted and asynchronous mechanism. The results are in good agreement with the experimental data.

Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysis

2020 ◽  
Vol 94 ◽  
pp. 107458 ◽  
Author(s):  
Mohammed Salah ◽  
Abdellah Zeroual ◽  
Souad Jorio ◽  
Hamza El hadki ◽  
Oum Keltoum Kabbaj ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Reactivity Indices ◽  
Transition Structures

scholarly journals Theoretical and experimental study of the effect of wollastonite on the physical and mechanical properties of concrete

2021 ◽  
Vol 2094 (2) ◽  
pp. 022077
Author(s):  
S S Dobrosmyslov ◽  
A S Voronin ◽  
Y V Fadeev ◽  
I G Endzhievskaya ◽  
S V Khartov
Keyword(s):  
Mechanical Properties ◽  
Experimental Study ◽  
Specific Volume ◽  
Mechanical Characteristics ◽  
Bending Strength ◽  
Theoretical Study ◽  
Chemical Interaction ◽  
Physical And Mechanical Properties ◽  
Internal Stresses ◽  
Physical And Mechanical Characteristics

Abstract As part of the work, an experimental and theoretical study of the effect of adding wollastonite on the physical and mechanical characteristics of concrete was carried out. The internal stress was calculated according to Hooke’s law. The change in the specific volume was determined from the change in the volume of the hydrated phase. The calculation of the chemical interaction was carried out within the framework of thermodynamic equilibrium. According to the results of the work, it was shown that the addition of wollastonite leads to a linear decrease in the value of internal stresses, which is consistent with experimental results on the increase in compressive and bending strength.

scholarly journals Theoretical Study of The Chemical Reactivity of A Class of Trivalent Phosphorus Derivatives Towards Polyhaloalkanes: DFT Study.

2021 ◽  
Author(s):  
Ali Barhoumi ◽  
Mohammed El idrissi ◽  
Abdellah Zeroual ◽  
Abdessamad Tounsi ◽  
Salam Bakkas ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Activation Barrier ◽  
Chemical Reactivity ◽  
Nucleophilic Attack ◽  
Trivalent Phosphorus ◽  
Reactivity Indices ◽  
Theoretical Predictions ◽  
The One ◽  
Good Agreement

Abstract In the current work, the chemical reactivity of some trivalent phosphorus derivatives R2PR' towards polyhaloalkanes CCI3POR''2 was studied by the quantum method DFT/B3LYP/6-311G (d,p). The introduction of substituents for the trivalent phosphorus derivative and polyhaloalkane allowed us to have more information on these reactions. On the one hand, the calculation of reactivity indices derived from the DFT/B3LYP/6-311G(d,p) method and the gapLUMO-HOMO show that trivalent organophosphorus derivatives behave as nucleophiles, while polyhaloalkanes act as electrophiles. On the other hand, the calculation of the activation barrier and the determination of the free enthalpy variation prove that the kinetic and thermodynamic products of these reactions result from the nucleophilic attack of the phosphorus atom on the chlorine halogen. All these theoretical predictions are in very good agreement with the experimental results.

Profiling C4N radicals of astrophysical interest

2020 ◽  
Vol 493 (2) ◽  
pp. 2506-2510 ◽  
Author(s):  
Ioan Bâldea
Keyword(s):  
Dipole Moment ◽  
Molecular Species ◽  
Theoretical Study ◽  
Chemical Reactivity ◽  
Dipole Moments ◽  
Astronomical Observation ◽  
Enthalpies Of Formation ◽  
Centrifugal Distortion ◽  
Reactivity Indices ◽  
Centrifugal Distortion Constants

ABSTRACT Based on a theoretical study of neutral, anion, and cation $\text{C}_{4}\text{N}$ chains, we suggest that this molecular species can still be observed in space. We analyse the dependence on n of the enthalpies of formation across the $\text{C}_{{{ n}}}\text{N}$ family and present possible chemical pathways of $\text{C}_{4}\text{N}$ production, which are not only exoenergetic but also barrierless. To further assist astronomical observation, we report estimates obtained at the CCSD(T) level of theory for astrophysically and astrochemically relevant properties. These include structural and chemical data, dipole moments, vibrational frequencies, rotational and centrifugal distortion constants as well as electron affinity, ionization potential, and related chemical reactivity indices. Our results indicate that anion chains can be easily detected in space than neutral chains; $\text{C}_{4}\text{N}^{-}$ possesses a smaller enthalpy of formation and a substantially larger dipole moment than $\text{C}_{4}\text{N}^{\text{0}}$.

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