English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Theoretical and experimental studies are performed on the new organic–inorganic hybrid molecule N‐(2,6‐dimethylphenyl)‐1‐piperazineacetamide. The vibrational spectra of the molecule are characterized using FT‐IR and FT‐Raman in the range 4000–600 cm −1  and 4000–100 cm −1 , respectively. Density functional theory with B3LYP/3‐21G and B3LYP/cc‐pVDZ basis sets is used to calculate energy, geometrical structure, and vibrational modes of stretching, bending, and torsion. The VEDA software Autodock Vina revealed a good binding is employed to calculate the detailed vibrational assignments. The theoretical and experimental vibrational data are compared to support the present study. Density functional theory is used to calculate thermodynamic parameters (heat capacity, entropy, and enthalpy) and nonlinear optical properties. The software Gaussian09W and Gaussview 6.0 are used for theoretical calculations. Molecular docking studies are carried out to investigate the effect of the titled molecule against various proteins such as SARS‐CoV‐2 that affect the immune system in humans. Chemical shifts are identified using carbon and proton NMR. Non‐covalent interactions are studied using a reduced density gradient. The chemical reactivity and selectivity for a local reactivity site are analyzed with the help of Fukui functions.

international journal of materials research

Experimental (FT‐Raman, FT‐IR and NMR) and theoretical (DFT) calculations, thermodynamic parameters, molecular docking and NLO (non-linear optical) properties of N‐(2,6‐dimethylphenyl)‐1‐piperazineacetamide