Solute solvent interaction study on 9,9-dihydroxynanoic acid by DFT, IR, Raman, UV, MEP, quantum parameters and docking studies

Abstract

Density functional quantum mechanical research yield a comprehensive theoretical approach on the selected organic molecule of 9,9-dihydroxynanoic acid. The DFT approach is implemented to optimise the molecular structure. The geometrical parameters of molecule were calculated. The vibrational spectrum studies were done with FT-IR and FT-Raman and their results were investigated. VEDA software is utilised to simulate PED for the basic vibrational frequencies in order to find all the vibration modes. UV–Vis analysis is performed for the gaseous phase and on solvent phases such as water, ethanol, ethyl ethanoate, acetone, and DMSO by TD-DFT-B3LYP with 6-311++G (d,p), and band gap energies are calculated. FMO investigations reported analysing the compound energy gap, softness, hardness, and electrophilicity index in gaseous phase along with a variety solvent phase. To further understand the molecule's reactive areas, Mulliken atomic charge evaluation, Fukui functions, and dual descriptors were conceptually investigated. The electro static MEP map of the compound in distinct solvent phases is provided in order to comprehend the molecular shape, size, and reactive region. The molecule's hyperpolarizability is observed to be 201.8 a.u for gas, 146.6 a.u for acetone, 138.9 a.u for DMSO, 136.3 a.u for water, and 169.8 a.u for ethyl ethanoate, will supports the molecule is good NLO material. The donor acceptor interaction has been explored so as to explain the intramolecular hyper conjugative interaction and stability. To understand the topology Multiwfn analysis like ELF, LOL and ALIE were done. The E.coli proteins are downloaded from the PDB database and fictitiously docked with our selected ligand molecule using Auto Dock software to determine hydrogen bonding and binding energy.