Evaluation of global hardness of atoms based on the commonality in the basic philosophy of the origin and the operational significance of the electronegativity and the hardness. Part I. The Gordy’s scale of electronegativity and the G.H.

Islam, Nazmul; Ghosh, Dulal C.

doi:10.5155/eurjchem.1.2.83-89.26

Cited by 15 publications

(3 citation statements)

References 71 publications

(79 reference statements)

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“…Using Hirshfeld population analysis of neutral, cation and anion state of molecule, Fukui functions are calculated using following equations:fk+=true[q(N+1)−q(N)true]fornucleophilicattackfk−=true[q(N)−q(N−1)true]forelectrophilicattackfk0=1/2true[q(N+1)−q(N−1)true]forradicalattackwhere N, N-1, N+1 are total electrons present in neutral, anion and cation state of molecule respectively. In addition local softnesses ( S k + , S k − , S k 0 ) and electrophilicity indices (ω k + , ω k − , ω k 0 ) are also used to describe the reactivity of atoms in a molecule [69, 70]. These local reactivity descriptors associated with a site k in a molecule are defined with the help of the corresponding condensed to atom variants of Fukui function, using the following equations,Sk+=Sfk+,Sk−=S…”

Section: Resultsmentioning

confidence: 99%

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Saini

Sangwan

Khan

et al. 2019

Heliyon

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Two biologically important molecules specioside (SS) and verminoside (VS) have been isolated from the ethanolic extract of stem bark of Kigelia pinnata. We have explored the electronic and spectroscopic properties of these two molecules on the basis of the Density Function Theory (DFT) quantum chemical calculations along with the correlations of biological efficacies and the results are presented in this paper. The structures of the molecules were established with the help of spectroscopic techniques (1H, 13C NMR, UV-VIS, FTIR) and chemical reactivity was compared by computed DFT theory using Becke3-Lee-Yang-Parr (B3LYP)/6-31G (d,p) data basis set. UV-Visible spectrum was obtained using Time Dependent DFT method. Electric dipole moment, polarizability, first static hyper polarizability and hyper conjugative interactions were also studied with the aid of natural bond orbital (NBO) analysis of these two compounds. The thermodynamic parameters of these compounds were determined at various temperatures. The HOMO, LUMO, chemical hardness (η), chemical potential (μ), electronegativity (χ), electrophilicity power (ω), the gap energy and NBO analysis of both the compounds have been discussed in this paper. Local reactivity was evaluated through the Fukui function i.

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Section: Resultsmentioning

confidence: 99%

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Saini

Sangwan

Khan

et al. 2019

Heliyon

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“…We have tried to posit above that the physico-chemical process of protonation can be linked to the above akin descriptors -the ionization process, the hardness, softness, electronegativity and electrophilicity. Recently, we [52][53][54][55][56][57][58][59][60][61] have published good number of papers where we have discussed that the three descriptors, the electronegativity, the hardness and the electrophilicity index of atoms and molecules are fundamentally qualitative per se and operationally the same. All these three descriptors represent the attraction of screened nuclei towards the electron pair/bond.…”

Section: The Modeling Of the Physico-chemical Process Of Protonation mentioning

confidence: 99%

Modeling of the Chemico-Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors

Rajak¹,

Islam²,

Ghosh³

2011

JQIS

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Relying upon the basic tenets of scientific modeling, an ansatz for the evaluation of proton affinity of molecules are evolved in terms of a four component model. The components of the model chosen are global descriptors like ionization energies, global softness, electronegativity and electrophilicity index. These akin quantum mechanical descriptors of atoms and molecules are linked with the charge rearrangement and polarization that occur during the physico-chemical process of protonation of molecules. The suggested ansatz is invoked to compute the protonation energy of as many as 43 compounds of diverse physico-chemical nature viz, hydrocarbons, alcohols, carbonyls, carboxylic acids, esters, aliphatic amines and aromatic amines. A detailed comparative study of theoretically evaluated protonation energies of the above mentioned molecules vis-à-vis their corresponding experimental counterparts reveals that there is a close agreement between the theory and experiment. Thus the results strongly suggest that the proposed modeling and the ansatz for computing PA, the proton affinity, of molecules for studying the physico-chemical process of protonation may be valid proposition.

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“…All molecules have chemical properties that can be described in terms of response functions. These response functions refer to modifications in the electronic states of one molecule due to the presence of other molecules [31,32]. In this context and in order to analyze the electron-donor acceptor properties, vertical ionization energy (I) and vertical electron affinity (A) were obtained from single point calculations of the corresponding cationic and anionic molecules, using the optimized structure of the neutrals.…”

Section: Theory/calculationsmentioning

confidence: 99%

Dopamine antagonists for the treatment of drug addiction: PF-4363467 and related compounds

Martı́nez

2020

Eur J Chem

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Drug addiction refers to an out-of-control and compulsive use of substances, which can reach epidemic magnitudes. It is a health concern throughout the world and has major economic impact. Dopamine receptor agonists and antagonists have been cited as molecular targets for the treatment of drug addiction. In this report, the main idea is to analyze the new D3R/D2R ligands that are proposed for the treatment of drug abuse, in terms of their electron donor/acceptor properties. Substances catalogued as agonists represent good electron donors, whereas antagonists represent good electron acceptors. HOMO and LUMO eigenvalues indicate that more energy is necessary to remove an electron from the antagonists, and likewise more energy is gained when antagonists accept an electron. The combination of two molecules (PF-592379 and PNU-177864) produces a new compound (PF-4363467) with properties that are intermediate. Irrespective of the characteristics of the receptor, the classification of ligands is important, in order to further understanding of the reaction mechanism of these compounds. This may help in the design of new molecules for the treatment of drug addiction.

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Evaluation of global hardness of atoms based on the commonality in the basic philosophy of the origin and the operational significance of the electronegativity and the hardness. Part I. The Gordy’s scale of electronegativity and the G.H.

Cited by 15 publications

References 71 publications

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Specioside (SS) & verminoside (VS) (Iridoid glycosides): isolation, characterization and comparable quantum chemical studies using density functional theory (DFT)

Modeling of the Chemico-Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors

Dopamine antagonists for the treatment of drug addiction: PF-4363467 and related compounds

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