Structure, Stability, and Electronic Feature Analyses of Substrates (Methyl Orange and Vanadium Oxide)-Surfactant (Triton X-100) Complex: A Computational Insight

Title:Structure, Stability, and Electronic Feature Analyses of Substrates (Methyl Orange and Vanadium Oxide)-Surfactant (Triton X-100) Complex: A Computational Insight

Volume: 5 Issue: 1

Author(s): Rama Satya Sarveswara Srikanth Vemuri, Sarvesh Kumar Pandey*Govinda Prasad Khanal

Affiliation:

• Department of Inorganic and Physical Chemistry, Indian Institute of Science Bangalore, Bangalore 560012, Karnataka, India

Keywords: DFT, H-bonding, HOMO-LUMO gap, natural charge, QTAIM analysis, substrates.

Abstract:

Aims: The objective of the present work is to understand the structural stability (i.e., Hbonding 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.

Background: 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.

Objective: 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 (MO), Vanadium Oxide (V), Triton-X100 (TX-100) 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.

Methods and Material: 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.

Results: 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) [MOV, MO-TX-100, V-TX-100, and (MO-V)-TX-100] acquired from the substrates MO and V or the combination of both as MO-V and surfactant/catalyst TX-100. The HOMO-LUMO energy gap of the (MO-V)-TX-100 SSMC complex (0.679 eV) is found to be the lowest among all [MO-V (3.691 eV), MO-TX-100 (3.321 eV), and V-TX-100 (3.125 eV)] SSMCs, which appears mainly due to the presence of surfactant/catalyst (TX-100), thus showing its high reactivity/catalytic behaviour.

Conclusion: 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 (MO-V)-TX-100 SSMC, indicating the presence of the TX-100 surfactant.

Cite this article as:

Vemuri Sarveswara Srikanth Rama Satya, Pandey Kumar Sarvesh*, Khanal Prasad Govinda, Structure, Stability, and Electronic Feature Analyses of Substrates (Methyl Orange and Vanadium Oxide)-Surfactant (Triton X-100) Complex: A Computational Insight, Current Applied Polymer Science 2022; 5 (1) . https://dx.doi.org/10.2174/2452271605666220315155041