A New Model of Atomic Nucleophilicity Index and Its Application in the Field of QSAR

2019 ◽  
Vol 4 (3) ◽  
pp. 99-117 ◽  
Author(s):  
Hiteshi Tandon ◽  
Tanmoy Chakraborty ◽  
Vandana Suhag
Keyword(s):  
Density Functional ◽  
Biological Activities ◽  
Qsar Model ◽  
Quantitative Structure Activity Relationship ◽  
Functional Theory ◽  
Atomic Polarizability ◽  
Periodic Behaviour ◽  
Reactivity Descriptor ◽  
The Given ◽  
Mutual Action

A new ansatz is suggested for computing the atomic nucleophilicity index (N) for atoms of 103 elements of the periodic table resting upon the mutual action of two periodic properties, atomic polarizability (α) and effective nuclear charge (Zeff). The effectiveness of the model is illustrated by the explicit periodic behaviour. In addition, molecular nucleophilicity (NAM) is being proposed as an arithmetic mean of the atomic nucleophilicities of the constituent atoms of the given molecule. Due to the nonexistence of a benchmark for atomic nucleophilicity, molecular nucleophilicity index is evaluated and a comparative analysis is made with the existing data as a validity test. Furthermore, computed density functional theory (DFT) based reactivity descriptor, viz. atomic nucleophilicity index, have been employed to construct a quantitative structure–activity relationship (QSAR) model, using regression analysis, to study the biological activities of testosterone derivatives.

scholarly journals Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

2019 ◽  
Vol 32 (2) ◽  
pp. 401-407
Author(s):  
M. Dinesh Kumar ◽  
P. Rajesh ◽  
R. Priya Dharsini ◽  
M. Ezhil Inban
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Molecular Geometry ◽  
Basis Set ◽  
Functional Theory ◽  
B3lyp Method ◽  
Reactivity Descriptor ◽  
Homo Lumo ◽  
Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

2015 ◽  
Vol 17 (44) ◽  
pp. 29764-29775 ◽  
Author(s):  
Jorge Ignacio Martínez-Araya ◽  
André Grand ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Electric Charge ◽  
Density Functional ◽  
Catalytic Site ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Local Reactivity ◽  
Spin Polarized ◽  
Reactivity Descriptor

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.

Reactivity descriptor for the retro Diels–Alder reaction of partially saturated 2-pyrones: DFT study on substituents and solvent effects

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101697-101706 ◽  
Author(s):  
Tuhin S. Khan ◽  
Shelaka Gupta ◽  
Md. Imteyaz Alam ◽  
M. Ali Haider
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Alder Reaction ◽  
Diels Alder ◽  
Polar Solvents ◽  
Functional Theory ◽  
Partially Saturated ◽  
Diels Alder Reaction ◽  
Reactivity Descriptor

​The retro-Diels–Alder (rDA) reaction of partially saturated 2-pyrones were studied using density functional theory (DFT) calculations in polar and non-polar solvents, and fundamental descriptors were proposed to understand the electronic and solvent effect.

scholarly journals Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

2022 ◽  
Author(s):  
Stefano Pantaleone ◽  
Marta Corno ◽  
Albert Rimola ◽  
Nadia Balucani ◽  
Piero Ugliengo
Keyword(s):  
Density Functional ◽  
Biological Activities ◽  
Binding Energies ◽  
Phosphorus Compounds ◽  
Functional Theory ◽  
Water Binding ◽  
Specific Element ◽  
Empirical Correction ◽  
Open Questions ◽  
Wetting Process

Phosphorus is an element of primary importance for all living creatures, being present in many biological activities in the form of phosphate (PO43-). However, there are still open questions about the origin of this specific element and on the transformation which allowed it to be incorporated in biological systems. The most probable source of prebiotic phosphorus is the intense meteoritic bombardment during the Archean era, few million years after the solar system formation, which brought tons of iron-phosphide materials (schreibersite) on the early Earth crust. It was recently demonstrated that by simple wetting/corrosion processes from this material various oxygenated phosphorus compounds are produced. In the present work, the wetting process of schreibersite (Fe2NiP) was studied by computer simulations using density functional theory, with the PBE functional supplemented with dispersive interactions through a posteriori empirical correction. To start disentangling the complexity of the system, only the most stable (110) surface of Fe2NiP was used simulating different water coverages, from which structures, water binding energies and vibrational spectra have been predicted. The computed (ana-)harmonic infrared spectra have been compared with the experimental ones, thus confirming the validity of the adopted methodology and models.

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