Investigation on crystal growth and characterization of organic nonlinear optical triphenylmethane single crystal by vertical Bridgman technique

Arivazhagan, T.; Solanki, S. K.; Rajesh, N.P.

doi:10.1016/j.jcrysgro.2018.05.025

Cited by 12 publications

(1 citation statement)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[12] The largest impact is currently being used to monitor NLO substances that provide an array of prospective points of view in a variety of disciplines, including optical computing, telecommunications, optical energy limitation, optical data processing, and optical data storage. [13][14][15][16][17] Picric acid derivatives also have charge transfer, owing the phenolic O-H, which favours the formation of salts with various organic bases. NLO properties of heterocyclic nitrogen complexes containing picric acid are indicated by the hydrogen bonding nature and π-π* interactions.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic (UV and fluorescence), biological, DFT and molecular docking studies of 3,5‐diethyl‐2r,6c‐di(4‐fluorophenyl)piperidin‐4‐one picrate

Savithiri,

Bharanidharan

2021

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

The spectroscopic investigations of 3,5‐diethyl‐2r,6c‐di(4‐fluorophenyl)piperidin‐4‐one picrate (3,5‐DEDFPP) are evaluated by UV–Vis and fluorescence techniques. At the B3LYP/6‐311++G(d,p) level of theory, the DFT approach was utilized to optimize the molecular structure. The dipole moment, polarizability, and hyperpolarizability values are calculated at same level of theory. NBO analysis was used to calculate the hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds. The molecule's energy gap was discovered using HOMO and LUMO calculation. The Mulliken atomic charges of the carbon, nitrogen and oxygen atoms were calculated and using at the same level. The thermodynamic properties of the title compound were calculated at different temperatures in gas phase. The 3,5‐DEDFPP's bacterial activity was evaluated against Escherichia coli, Staphylococcus aureus, Bacillus subtilis, Vibreo cholerae, and Pseudomonas aeruginosa, as well as fungal strains such as Candida albicans, Aspergillus niger, Aspergillus flavus, and Trichophyton rubrum. The interaction of the title compound to bind to a target protein was studied using molecular docking analysis.

show abstract