Density Functional Theory, Natural Bond Orbital and Atoms in Molecule Analyses on the Hydrogen Bonding Interactions in 2-chloroaniline-Carboxylic Acids

Sekhar, M. Chandra; Venkatesulu, A.; Mohan, T. Madhu; Gowrisankar, M

doi:10.13005/ojc/310233

Cited by 28 publications

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“…The ratio of | V (r) |/ G (r) for all the complexes is in the range between 0.77 and 0.93 and H (r) > 0 confirms the electrostatic nature of the interaction. 54 , 55 The binding energy calculations for metal ion–prismane complexes corroborate with the AIM results.…”

Section: Resultssupporting

confidence: 73%

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: Resultssupporting

confidence: 73%

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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“…The molecular interactions of active compound 3a with HIV-RT protein through hydrogen bonding during docking and MD simulations were further confirmed by DFT optimized structure-based theoretical calculations ( Sekhar et al, 2015 ; Parr and Yang, 1989 ). The geometry optimization of complex RT: 3a was carried out with the Gaussian 09 program ( Frisch et al, 2009 ).…”

Section: Methodsmentioning

confidence: 79%

Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV

Srivastava

Gupta

Naaz

et al. 2020

Computational Biology and Chemistry

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“…The calculated topological parameters for the Li +⋯ C bond for all cyclopropane systems are given in Table . Positive Laplacian electron densities (∇ 2 ρ) for all BCPs show that electronic charges depleted at the interatomic path which is characteristic of closed‐shell interaction . The total electronic energy density (H [r] ) can be represented as the sum of (G [r] ) and (V [r] ).…”

Section: Resultsmentioning

confidence: 99%

“…Positive Laplacian electron densities (r 2 ρ) for all BCPs show that electronic charges depleted at the interatomic path which is characteristic of closed-shell interaction. [64] The total electronic energy density (H [r] ) can be represented as the sum of (G [r] ) and (V [r] ). The positive values of total electronic energy density (H [r] ) for all systems reveal the electrostatic nature of Li + …C bond; however, the smaller values of (H [r] ) and (r 2 ρ) for Li +Á Á Á C BCP cyclopropane complexes than σ and π bond complexes indicate that cyclopropane…Li + complexation is stronger than in later cases.…”

Section: Atoms In Molecules (Aim) Analysismentioning

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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Density Functional Theory, Natural Bond Orbital and Atoms in Molecule Analyses on the Hydrogen Bonding Interactions in 2-chloroaniline-Carboxylic Acids

Cited by 28 publications

References 0 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

Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV

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

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Density Functional Theory, Natural Bond Orbital and Atoms in Molecule Analyses on the Hydrogen Bonding Interactions in 2-chloroaniline-Carboxylic Acids

Cited by 28 publications

References 0 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

Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV

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

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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