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

The goal is to understand the structural stability (i.e. H-bonding and other weak noncovalent interactions), and electronic features of new model substrates as methyl orange (MO), vanadium oxide (V), surfactant as Triton-X100 (TX-100) their allied substrate-surfactant model complexes (MO-V, MO-TX100, V-TX100, and (MO-V)-X100) with the deployment of DFT method followed by electronic structure calculations and QTAIM approaches. Significant interactions appear to play 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 enhance the catalytic behaviour of the surfactant/catalyst TX-100. The main objective of the present report is to do computational experiments on the designing, characterization, structure, stability, and electronic features 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. The quantum chemical calculations have been performed using Gaussian 09 electronic structure calculations package. The density functional theory-based approach as B3LYP/6-31G(d, p) has been employed along with the incorporation of the effective core potential (ECP) based basis set for vanadium ‘V’ atom making more effective to reduce the computational time. In the present report, the computational experiments have been done in probing and understanding the structural, stability, and electronic feature analyses of four substrates-surfactant model complexes (SSMC) [MO-V, 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) showing its high reactivity/catalytic behaviour.