scholarly journals Aromatic Clusters as Potential Hydrogen Storage Materials

2021 ◽  
Vol 9 ◽  
Author(s):  
Ranita Pal ◽  
Pratim Kumar Chattaraj
Keyword(s):  
Hydrogen Storage ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Hydrogen Energy ◽  
Hydrogen Trapping ◽  
Conceptual Density Functional Theory ◽  
Reactivity Descriptors ◽  
Molecular Systems ◽  
Aromatic Clusters ◽  
Metal Doped

The scientific community is engrossed in the thought of a probable solution to the future energy crisis keeping in mind a better environment-friendly alternative. Although there are many such alternatives, the green hydrogen energy has occupied most of the brilliant minds due to its abundance and numerous production resources. For the advancement of hydrogen economy, Government agencies are funding pertinent research projects. There is an avalanche of molecular systems which are studied by several chemists for storing atomic and molecular hydrogens. The present review on molecular hydrogen storage focuses on all-metal and nonmetal aromatic clusters. In addition to the effect of aromaticity on hydrogen trapping potential of different molecular moieties, the importance of using the conceptual density functional theory based reactivity descriptors is also highlighted. Investigations from our group have been revealing the fact that several aromatic metal clusters, metal doped nonmetal clusters as well as pure nonmetal clusters can serve as potential molecular hydrogen trapping agents. Reported systems include N4Li2, N6Ca2 clusters, Mgn, and Can (n = 8–10) cage-like moieties, B12N12 clathrate, transition metal doped ethylene complexes, M3+ (M = Li, Na) ions, E3-M2 (E = Be, Mg, Al; M = Li, Na, K) clusters, Li3Al4− ions, Li decorated star-like molecules, BxLiy (x = 3–6; y = 1, 2), Li-doped annular forms, Li-doped borazine derivatives, C12N12 clusters (N4C3H)6Li6 and associated 3-D functional material, cucurbiturils, lithium–phosphorus double-helices. Ni bound C12N12 moieties are also reported recently.

scholarly journals Role of Lithium Decoration on Hydrogen Storage Potential

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Sudip Pan ◽  
Pratim K. Chattaraj
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Trapping ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Storage Potential ◽  
Additional Support ◽  
Energy Reaction

Hydrogen storage potential of two sets of lithium containing systems, viz., Li-doped borazine derivatives and various bondstretch isomers of Li<sub>3</sub>Al<sub>4</sub> - is studied at the B3LYP/6-311+G(d) level of theory occasionally supplemented by the results from the associated MP2/6-31+G(d) calculations. Negative values of interaction energy, reaction enthalpy, reaction electrophilicity, and desorption energies for the gradual hydrogen-trapping processes justify the efficacy of these systems as the hydrogen storage material. Presence of Li as well as aromaticity improves the situation. Various conceptual density functional theory based reactivity descriptors like electronegativity, hardness, and electrophilicity and the associated electronic structure principles such as the principles of maximum hardness and minimum electrophilicity lend additional support

scholarly journals Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides

2019 ◽  
Vol 17 (1) ◽  
pp. 1133-1139 ◽  
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Active Regions ◽  
Chemical Hardness ◽  
Conceptual Density Functional Theory ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Molecular Systems ◽  
Chemical Structures ◽  
Simple Protocol

AbstractThe chemical structures and molecular reactivities of the Amatoxin group of fungi-derived peptides have been determined by means of the consideration of a model chemistry that has been previously validated as well-behaved for our purposes. The reactivity descriptors were calculated on the basis of a methodological framework built around the concepts that are the outcome of the so called Conceptual Density Functional Theory (CDFT). This procedure in connection with the different Fukui functions allowed to identify the chemically active regions within the molecules. By considering a simple protocol designed by our research group for the estimation of the pKa of peptides through the information coming from the chemical hardness, these property has been established for the different molecular systems explored in this research. The information reported through this work could be of interest for medicinal chemistry researchers in using this knowledge for the design of new medicines based on the studied peptides or as a help for the understanding of the toxicity mechanisms exerted by them.

Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

2015 ◽  
pp. 123-179 ◽  
Author(s):  
Sudip Pan ◽  
Ashutosh Gupta ◽  
Venkatesan Subramanian ◽  
Pratim K. Chattaraj
Keyword(s):  
Density Functional Theory ◽  
Biological Activity ◽  
Density Functional ◽  
Successful Implementation ◽  
Quantitative Structure ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Structure Activity ◽  
Regular Change

Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descriptors in modeling effective QSAR/QSPR/QSTR is highlighted.

scholarly journals Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3312 ◽  
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Chemical Reactivity ◽  
Active Regions ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Global And Local

A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors. The molecular active sites were associated with the active regions of the molecules related to the nucleophilic and electrophilic Parr functions. Finally, the drug-likenesses and the bioactivity scores for the Papuamide peptides were predicted through a homology methodology relating them with the calculated reactivity descriptors, while other properties such as the pKas were determined following a methodology developed by our group.

scholarly journals Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

2020 ◽  
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Virtual Screening ◽  
Density Functional ◽  
Computational Study ◽  
Chemical Reactivity ◽  
Conceptual Density Functional Theory ◽  
Qsar Studies ◽  
Molecular Systems ◽  
Biological Targets ◽  
Global And Local

This work presents the results of a computational study of the chemical reactivity and bioactivity properties of the members of the Theopapuamides A-D family of marine peptides by making use of our own proposed methodology named Computational Peptidology (CP) that has been successfully considered in previous studies of this kind of molecular systems. CP allowed for the determination of the global and local descriptors that come from Conceptual Density Functional Theory (CDFT) that can give an idea of the chemical reactivity properties of the marine natural products under study which are already known to be related to their bioactivity. At the same time, the validity of the procedure based on the adoption of the KID (Koopmans in DFT) technique as well as the MN12SX/Def2TZVP/H2O model chemistry has been successfully verified. Together with several Chemoinformatic tools that can be used for the improvement of process of Virtual Screening, some additional properties of these marine peptides were identified related to their ability to behave as useful drugs. With the further object of analyzing their bioactivity some parameters of usefulness for future QSAR studies, their predicted biological targets and the the ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) parameters related to the Theopapuamides A-D pharmacokinetics are also reported.

scholarly journals Conceptual DFT-based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

2020 ◽  
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional Theory ◽  
Active Sites ◽  
Density Functional ◽  
Homology Model ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Fukui Functions ◽  
Reactivity Descriptors ◽  
Qsar Studies ◽  
Biological Targets

A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A-H family of marine peptides through the consideration of the KID (Koopmans in DFT) technique that was successfully used in previous studies of this kind of molecular systems. The determination of active sites of the studied molecules for different kind of reactivities was achieved by resorting to some CDFT-based descriptors like the Fukui functions as well as the Parr functions derived from Molecular Electron Density Theory (MEDT). A few properties identified with their ability to behave as a drug and the bioactivity of the peptides considered in this examination were acquired by depending on a homology model by studying the correlation with the known bioactivity of related molecules in their interaction with various biological receptors. With the further object of analyzing their bioactivity some parameters of usefulness for future QSAR studies, their predicted biological targets and the the ADME (Absorption, Distribution, Metabolism, and Excretion) parameters related to the Discodermins A-H pharmacokinetics are also reported.

scholarly journals Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

2019 ◽  
Vol 2019 ◽  
pp. 1-12
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Carotenoid Pigments ◽  
Density Functionals ◽  
Solvation Model ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors

Five density functionals, CAM-B3LYP, LC-ωHPBE, MN12SX, N12SX, and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular properties, chemical reactivities, and solubilities of some pigments derived from astaxanthin, β-cryptoxanthin, fucoxanthin, myxol, siphonaxanthin, siphonein, and zeaxanthin marine carotenoids in the presence of different solvents (hexane, methanol, ethanol, and water). All the chemical reactivity descriptors for the systems were calculated via conceptual density functional theory (CDFT). Finally, the potential bioavailability and druggability as well as the bioactivity scores for the marine carotenoid pigments were predicted through different methodologies already reported in the literature, which have been previously validated during the study of other natural products obtained from marine sources.

A conceptual DFT study of the hydrogen trapping efficiency in metal functionalized BN system

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30758-30767 ◽  
Author(s):  
Madhu Samolia ◽  
T. J. Dhilip Kumar
Keyword(s):  
Hydrogen Storage ◽  
Conceptual Dft ◽  
Trapping Efficiency ◽  
Dft Study ◽  
Hydrogen Trapping ◽  
Reactivity Descriptors ◽  
System P

We investigate the hydrogen trapping efficiency of various metals functionalized on BN systems for potential hydrogen storage applications using conceptual DFT’s stability and reactivity descriptors.

scholarly journals Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

2017 ◽  
pp. 1517-1572 ◽  
Author(s):  
Sudip Pan ◽  
Ashutosh Kumar Gupta ◽  
Venkatesan Subramanian ◽  
Pratim K. Chattaraj
Keyword(s):  
Density Functional Theory ◽  
Biological Activity ◽  
Density Functional ◽  
Successful Implementation ◽  
Quantitative Structure ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Structure Activity ◽  
Regular Change

Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descriptors in modeling effective QSAR/QSPR/QSTR is highlighted.

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