Probing solvent effect and strong and weak interactions in 2-Nitrophenyl-hydrazine using independent gradient model and Hirshfeld from wave function calculation

Sarala, S.; Geetha, S.; Muthu, S.; Irfan, Ahmad

doi:10.1016/j.molliq.2021.117345

Cited by 9 publications

(3 citation statements)

References 33 publications

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“…GaussView and PLUMED version 2.8 , were used for bond analysis. We note that 6-311++g (d,p) has been used previously to calculate atomic charges using the CHELPG method , and is used additionally for geometry optimization calculations …”

Section: Methodsmentioning

confidence: 99%

Reaction Pathway Analysis of PET Deconstruction via Methanolysis and Tertiary Amine Catalysts

Sanghavi,

Intan,

Xie

et al. 2024

J. Phys. Chem. A

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Polyethylene terephthalate (PET) is a type of polymer frequently used in plastic packaging that significantly adds the amount of plastic waste found in landfills. One of the ways to recover valuable raw materials from postconsumer plastic is by depolymerizing PET into its monomeric constituents, which are dimethyl terephthalate (DMT) and ethylene glycol. PET depolymerization is often done in methanolysis with the help of acidic or base catalysts. Tertiary amine is one of the most attractive base catalysts for PET depolymerization in methanolysis since it does not lead to the generation of potentially environmentally harmful waste, unlike metal-based catalysts. However, the mechanism by which tertiary amines catalyze PET depolymerization in methanolysis remains unexplored. Developing a detailed mechanistic understanding of this process is important for improving plastic upcycling since it opens the possibility of employing various cheaper and more environmentally friendly reaction conditions. Using density functional theory and transition state analysis, we show that in the presence of tertiary amine catalysts, methanolysis of PET consists of multiple discrete-step reactions rather than a single concerted step. Furthermore, by comparing our calculations to recent experimental results, we were able to rationalize the DMT yield from the depolymerization process by relating it to charge polarization within tertiary amine catalysts, thus opening a pathway to identify atomic descriptors for future catalyst design.

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Section: Methodsmentioning

confidence: 99%

Reaction Pathway Analysis of PET Deconstruction via Methanolysis and Tertiary Amine Catalysts

Sanghavi,

Intan,

Xie

et al. 2024

J. Phys. Chem. A

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show abstract

“…The structural conformation, morphological, dynamics, and electronic characteristics of the heading molecule have all been thoroughly computed. The title compound is studied using solvents such as water, chloroform, diethyl ether and acetonitrile [ 9 ]. To differentiate and specify various functional groups that are present in organic molecules, vibrational spectroscopy is employed.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C)

Mahalakshmi,

Kumaran

et al. 2023

Heliyon

Self Cite

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“…Molecular dynamics simulation can quantify the intermolecular interaction energy (IMIAE) and visualize the interaction type between molecules by analyzing the geometrical parameters and electron densities on the basis of a molecular force field. − An independent gradient model (IGM) method , can not only clearly delineate intermolecular interactions while avoiding the cross-effect of intramolecular interaction but also quantitatively analyze the interaction intensity in each pair of the atomic fragments. , The energy decomposition analysis based on the force field (EDA-FF) method − can be used to uncover the essence of intermolecular/ionic interactions in any fragment by decomposing total IMIAE into electrostatic interaction and van der Waals force (VDWF), and the latter can also be divided into dispersion energy and exchange repulsion. Therefore, EDA-FF was used to understand the noncovalent interaction between DESs and solutes, especially a hydrogen bond (HB) and cation/anion···π between cation/anion and solutes.…”

Section: Introductionmentioning

confidence: 99%

Priority Separation of Phenols with Deep Eutectic Solvents from an Acetonitrile-Extractable Portion of a Shale Oil: Experimental and Computational

Yan

Wei

et al. 2022

Energy Fuels

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Several liquid deep eutectic solvents (DESs) at room temperature were screened and used to extract phenols from an acetonitrile-extractable portion (ANEP) of the oil from oil shale pyrolysis. Among choline chloride (CC)/ethylene glycol (EG) with lowest viscosity and neutral oil entrainment (molar ratio = 1:3) was selected as an optimal DES for isolating phenols from ANEP. As a result, the CC/EG-extractable portion contains 56.7% of oxygen-containing aromatics, among which phenols account for 75.1% by magnetically stirring the isometric mass mixture of ANEP and the CC/EG at room temperature and 500 rpm for 0.5 h. Intermolecular interaction energy and type between different DESs and solutes were calculated by molecular dynamics simulation, independent gradient model analysis, energy decomposition analysis based on the force field, and electrostatic potential analysis to uncover the mechanism for the priority separation of phenols. The result shows that the DES that contains polar HBD with lower viscosity and carbon number and asymmetric HBA with shorter alkyl chains, e.g., CC/EG, could strongly interact with phenols by the strong hydrogen bond, X-H···π and/or cation/anion···π compared to other aromatics.

show abstract

Probing solvent effect and strong and weak interactions in 2-Nitrophenyl-hydrazine using independent gradient model and Hirshfeld from wave function calculation

Cited by 9 publications

References 33 publications

Reaction Pathway Analysis of PET Deconstruction via Methanolysis and Tertiary Amine Catalysts

Reaction Pathway Analysis of PET Deconstruction via Methanolysis and Tertiary Amine Catalysts

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid – Antiviral study (Hepatitis A, B, and C)

Priority Separation of Phenols with Deep Eutectic Solvents from an Acetonitrile-Extractable Portion of a Shale Oil: Experimental and Computational

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