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Volume 5, Issue 1
  • ISSN: 2452-2716
  • E-ISSN: 2452-2724

Abstract

The objective of the present work is to understand the structural stability ( H-bonding and other weak noncovalent interactions) and electronic features of new model substrates, such as methyl orange (MO), vanadium oxide (V), surfactants as Triton-X100 (TX-100), and their allied substrate-surfactant model complexes (MO-V, MO-TX100, V-TX100, and (MO-V)-X100) with the deployment of density functional theory (DFT) method followed by electronic structure calculations and quantum theory of atoms in molecules (QTAIM) approaches.

Significant interactions appear to play a major role in reducing the energy gap between the model substrates Methyl Orange (MO)/Vanadium Oxide (V)/MO-V) and surfactant/catalyst Triton-X100 (TX-100) and enhancing the catalytic behaviour of the surfactant/catalyst TX-100.

The main objective of the present report is to conduct computational experiments on the designing, characterization, structure, stability, and electronic feature analyses of substrates-surfactant model complexes constituted from Methyl Orange (), Vanadium Oxide (), Triton-X100 () units which could indeed help in synthesizing novel materials as a catalyst, controlling the reaction path by tuning such interesting interactions between a catalyst/surfactant and substrate.

The quantum chemical calculations have been performed using Gaussian 09 electronic structure calculations program. B3LYP exchange-correlation functional in conjunction with 6-31G(d,p) basis set has been employed along with the incorporation of the effective core potential (ECP) based basis set for vanadium ‘V’ atom.

In the present report, the computational experiments have been conducted to probe the structural, stability, and electronic features of four substrates-surfactant model complexes (SSMC) [, , , and ] acquired from the substrates and or the combination of both as and surfactant/catalyst . The HOMO-LUMO energy gap of the SSMC complex (0.679 eV) is found to be the lowest among all [ (3.691 eV), (3.321 eV), and (3.125 eV)] SSMCs, which appears mainly due to the presence of surfactant/catalyst (), thus showing its high reactivity/catalytic behaviour.

The calculated binding energy, change in Gibbs free energy, natural charges, and the QTAIM based topological parameters show the most favourable stabilization (H-bonding and noncovalent interactions, including metal/non-metal bonding) and interactions in the SSMC, indicating the presence of the surfactant.

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2022-04-01
2024-12-25

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Structure, Stability, and Electronic Feature Analyses of Substrates (Methyl Orange and Vanadium Oxide)-Surfactant (Triton X-100) Complex: A Computational Insight
Curr Appl Polym Sci 5, 60 (2022); https://doi.org/10.2174/2452271605666220315155041
/content/journals/caps/10.2174/2452271605666220315155041
/content/journals/caps/10.2174/2452271605666220315155041
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  • Article Type:     Research Article
Keyword(s): DFT; H-bonding; HOMO-LUMO gap; natural charge; QTAIM analysis; substrates

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