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Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053 × 10 − 30 e.s.u.) and second hyper-polarizabilities (7.6833 × 10 − 36 e.s.u.) of the title compound. The Multiwfn package is used to find the weak non-covalent interaction (Van der Wall interaction) and strong repulsion (steric effect) of the molecule and examined by reduced density gradient. The molecular electrostatic potential (MEP) analysis used to find the most reactive sites for the electrophilic and nucleophilic attack. The chemical activity (electronegativity, hardness, chemical softness and chemical potential) of the title compound was predicted with the help of HOMO-LUMO energy values. The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction. DSSCs were discussed in structural modifications that improve the electron injection efficiency of the title compound (MPA). The Fukui functions are calculated in order to get information associated with the local reactivity properties of the title compound. The binding sites of the two receptors were reported by molecular docking field and active site bond distance is same 1.9 Å. The inhibitor of the title compound forms a stable complex with 1QYV and 2H1K proteins at the binding energies are − 5.38 and − 5.85 (∆ G in kcal/mol). [ABSTRACT FROM AUTHOR]

4-Nitrophenylacetic acid (NPA) was recorded and analyzed using FT-IR and FT-Raman spectra. The theoretical vibrational frequencies were carried out with the help of quantum chemical calculations. The electron density based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or the reactivity site in the NPA. Natural bond orbital analysis of first and second hyperpolarizability and frontier molecular orbital are also reported. The molecular electrostatic potential map was used to detect the possible electrophilic and nucleophilic sites in the molecule. The various intermolecular interactions and their importance were explained using the Hirshfeld surface analysis. The reduced density gradient of the title molecule was investigated by the interaction of molecule. Molecular docking studies were also described. [ABSTRACT FROM AUTHOR]

Spectroscopic and structural investigations of 4 – [(2, 6 – dichlorophenyl) amino] 2 –methylidene 4 – oxobutanoic acid (6DAMB) and 4-[(2, 5– dichlorophenyl) amino] 2 – methylidene 4 – oxobutanoic acid (5DAMB) are presented by using experimental (FT-IR and FT-Raman) spectra and theoretical (DFT approach) calculations. Seventy-two characteristic vibrational bands of the title compounds were assigned and compared with available experimental data. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. Several descriptors determined from the energies of frontier molecular orbital (HOMO and LUMO) were applied to describe the reactivity of the title compound. The dipole moment and first hyperpolarizabilities of the studied compounds indicate that the compound is a good candidate of nonlinear optical materials. Theoretical Ultraviolet–Visible spectra of title compounds have been analyzed using the TD-DFT method. The noncovalent interactions like hydrogen bonding and Van der Waals interaction were identified from the molecular geometry and electron localization function. These interactions in molecules have been studied by using reduced density gradient (RDG) and graphed by Multiwfn. Auto-dock studies reveal that butanoic acid derivatives play a vital role in bonding and results draw us to the concluded that both compounds inhibit Placenta growth factor (PIGF-1) and that have good biological activities. This study may also provide further investigation on butanoic acid derivatives for pharmacological importance. [ABSTRACT FROM AUTHOR]

The experimental FT-IR and FT-Raman spectra of 4 – [(3, 4 –dichlorophenyl) amino] 2 – methylidene 4 – oxo butanoic acid (DMOA) has been recorded. Quantum chemical calculations of geometry and vibrational wavenumbers of the title compound are carried out theoretically and were compared with the experimental results. NBO analysis, HOMO-LUMO, hardness, softness, first hyperpolarizability and molecular electrostatic potential results are also reported. The negative regions of the MEP are related to electrophilic reactivity and the positive regions to nucleophilic reactivity, as shown in the MEP plot and the title compound has several possible sites. Natural bonding orbital (NBO) assessment was completed with a reason to clarify charge transfer, inter hybridization and delocalization of electron density within the molecule. A computation of the first hyperpolarizability of the compound indicates that this class of substituted butanoic acid may be a good candidate as an NLO material. The study is extended to calculate the binding energy of the title compound with suitable protein by Autodock software. The RDG scatter graphs and the RDG gradient isosurface further illustrate that the interactions between DMOA belong to the van der Waals interactions. [ABSTRACT FROM AUTHOR]