Hydrogen trapping potential of (HF)m (m=1–8) and (H2O)n (n=1–10) clusters

Mondal, Sukanta; Ghara, Manas; Chattaraj, Pratim Kumar

doi:10.1016/j.comptc.2015.08.009

Cited by 10 publications

(18 citation statements)

References 56 publications

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“…Here, I is calculated as the negative value of HOMO energy and A as the negative value of LUMO energy as this approximation is validated 72 and used in similar gas adsorption studies. 73 − 75 …”

Section: Discussionmentioning

confidence: 99%

“…Chemical hardness (η) and electrophilicity (ω) values were calculated with the following formulas where χ is the electronegativity, μ is the electronic chemical potential, and I and A represent the ionization potential and electron affinity of the system, respectively. Here, I is calculated as the negative value of HOMO energy and A as the negative value of LUMO energy as this approximation is validated and used in similar gas adsorption studies. − …”

Section: Discussionmentioning

confidence: 99%

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Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO₂ from Flue Gas Mixtures

Wakchaure

2020

ACS Omega

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Selective adsorption of CO 2 from flue gas is extremely significant because of its increasing concentration in air and its deleterious effect on the environment. In this work, we have explored metal-ion-bound prismane molecules for selective CO 2 adsorption from the flue gas mixture. The Ca 2+ -bound prismane complex exhibits superior CO 2 selectivity and adsorption capacity. The calculated binding energy and molecular electrostatic potential (MESP) analysis showed that the rectangular face of prismane binds strongly with metal ions as compared to its triangular face. The CBS-QB3 and density functional theory-based functional M06-2X/6-311+G(d) calculations show that the prismane molecule can bind to one Li + , K + , Mg 2+ , and Ca 2+ ion with favorable binding energy. The metal-ion-bound prismane complexes have been examined for their CO 2 , N 2 , and CH 4 adsorption capacity. Prismane−Ca 2+ can bind with six CO 2 molecules strongly with an average binding energy of −18.1 kcal/mole as compared to six N 2 (−12.6) and five CH 4 (−13.4) gas molecules. The gravimetric density calculated for the CO 2 -adsorbed prismane−Ca 2+ complex has been found to be 69.1 wt %. The discrete hydrocarbon structure for selective separation of CO 2 is rare in the literature and can have potential applications for cost-effective CO 2 capture from the flue gas mixture.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO₂ from Flue Gas Mixtures

Wakchaure

2020

ACS Omega

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“…Chemical hardness ( η) and electrophilicity (ω) values were calculated with the following formulas

ω = \frac{μ^{2}}{2 η} = \frac{χ^{2}}{2 η}

χ = \frac{I + A}{2} \approx \frac{E_{HOMO} - E_{LUMO}}{2}

η = I - A \approx E_{LUMO} - E_{HOMO}

where χ is electronegativity, μ is electronic chemical potential, I and A represent the ionization potential and electron affinity of the system, respectively. Here I is calculated as the negative value of HOMO energy and A as negative value of LUMO energy as this approximation is validated and used in similar gas adsorption studies . Parr and Pearson referred that the factor of one‐half was put arbitrary to create a symmetry between (I + A)/2 and (I − A)/2.…”

Section: Computational Methodologymentioning

confidence: 99%

“…Here I is calculated as the negative value of HOMO energy and A as negative value of LUMO energy as this approximation is validated [52] and used in similar gas adsorption studies. [53][54][55] Parr and Pearson [56] referred that the factor of onehalf was put arbitrary to create a symmetry between (I + A)/2 and (I − A)/2. The chemical hardness is now defined as IP-EA.…”

Section: Computational Methodologymentioning

confidence: 99%

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Wakchaure

Ganguly

2020

J Comput Chem

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The hydrogen, carbon dioxide, and carbon monoxide gas adsorption and storage capacity of lithium‐decorated cyclopropane ring systems were examined with quantum chemical calculations at density functional theory, DFT M06‐2X functional using 6‐31G(d) and cc‐pVDZ basis sets. To examine the reliability of M06‐2X DFT functional, a few representative systems are also examined with complete basis set CBS‐QB3 method and CCSD‐aug‐cc‐pVTZ level of theory. The cyclopropane systems can bind to one Li+ ion; however, the corresponding the methylated systems can bind with two Li+ ions. The cyclopropane systems can adsorb six hydrogen molecules with an average binding energy of 3.8 kcal/mol. The binding free energy (ΔG) values suggest that the hydrogen adsorption process is feasible at 273.15 K. The calculation of desorption energies indicates the recyclable property of gas adsorbed complexes. The same number of CO2 and CO gas molecules can also be adsorbed with an average binding energy of −14.4 kcal/mol and −10.7 kcal/mol, respectively. The carbon dioxide showed ~3–4 kcal/mol better binding energy as compared to carbon monoxide and hence such designed systems can function as a potential candidate for the separation of these flue gas molecules. The nature of interactions in complexes was examined with atoms in molecules analysis revealed the electrostatic nature for the interaction of Li+ ion with cyclopropane rings. The chemical hardness and electrophilicity calculations showed that the gas adsorbed complexes are rigid and therefore robust as gas storage materials.

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“…[36][37][38][39][40] In general, compounds capable of forming hydrogen bonds can be organized in stable clusters. [41][42][43][44] Organic molecules capable of forming clusters with hydrogen bonds and other types of interactions have been explored with theoretical and experimental approaches. 32,33,[45][46][47][48][49] In this context, it is possible that several organic properties are associated with molecular clusters, and not only with individual molecules.…”

Section: Introductionmentioning

confidence: 99%

Geometry and Stability of Molecular Clusters: Factor to Be Considered in Biomolecular Activity

Silva¹,

Alecrim²,

Costa³

et al. 2018

J. Braz. Chem. Soc.

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Betulinic and melaleucic acids, lupan-skeleton triterpenes with very similar structure, present marked differences in anti-malarial activity. While betulinic acid and some of its analogs exhibit strong activity, melaleucic acid is inactive. In the present work, a theoretical approach was used to explain such differences, using Austin Model 1 (AM1) and density functional theory (DFT)/ Becke, three-parameter, Lee-Yang-Parr (B3LYP) approaches, and AutoDock Vina calculations. The initial results showed no significant differences between structural and electronic properties. On the other hand, studies of the geometry of molecular clusters with both compounds revealed significant differences. Melaleucic acid clusters were shown to be stable enough to influence the substrate-protein interaction, unlike betulinic acid, which was unable to form clusters comparable to melaleucic acid ones. The present study suggests the molecular clusters as a new factor that has a great influence on the mechanism of biomolecular activity.

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Hydrogen trapping potential of (HF)m (m=1–8) and (H2O)n (n=1–10) clusters

Cited by 10 publications

References 56 publications

Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO₂ from Flue Gas Mixtures

Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO₂ from Flue Gas Mixtures

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Geometry and Stability of Molecular Clusters: Factor to Be Considered in Biomolecular Activity

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Hydrogen trapping potential of (HF)m (m=1–8) and (H2O)n (n=1–10) clusters

Cited by 10 publications

References 56 publications

Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO2 from Flue Gas Mixtures

Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO2 from Flue Gas Mixtures

Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study

Geometry and Stability of Molecular Clusters: Factor to Be Considered in Biomolecular Activity

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Product

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Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO₂ from Flue Gas Mixtures

Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO₂ from Flue Gas Mixtures