Synthesis, spectroscopic characterizations, single crystal X-ray analysis, DFT calculations, in vitro biological evaluation and in silico evaluation studies of thiosemicarbazones based 1,3,4-thiadiazoles

ESIPT-PET based triphenylamine-anthraquinone probe for the detection of phosgene: DFT studies, real-time application in soil samples and test strips

“…To comprehend the electronic dispersion, 60 the molecular electrostatic potentials (MEP) of the compounds’ surfaces were investigated. Fig.…”

“…59 In order to gain a deeper comprehension of the probe's chemical reactivity as well as its energy levels, frontier molecular orbital (FMO) and molecular electrostatic potential (MEP) studies were carried out. 60…”

Centro‐symmetric copper complex as a novel antitumor drug for therapeutic applications: Fabrication, structure, theoretical calculations, cytotoxicity, DNA binding/cleavage, and molecular docking

“…In the absorption spectroscopic experiment, the prepared Cu( AHC ) 2 complex has a fixed concentration, whereas DNA concentration has been increased gradually. The following equation could be used to compute the inherent binding affinity (K b ) from the observation of absorption data [ 37–39 ] : where [DNA] is the concentration of DNA in base pairs; the absorption coefficient (ε a ) was evaluated by A obsd /[M]; absorption coefficient (ε b ) means the extinction coefficient of the free compound, whereas absorption coefficient is the extinction coefficient of the compound when fully bound to DNA. By plotting [DNA]/(ε a − ε f ) versus [DNA] and detecting the ratio of slope to the intercept, the K b value could be determined.…”

“…In the absorption spectroscopic experiment, the prepared Cu(AHC) 2 complex has a fixed concentration, whereas DNA concentration has been increased gradually. The following equation could be used to compute the inherent binding affinity (K b ) from the observation of absorption data [37][38][39] :…”

Pilot Study on the Visualization of Latent Fingerprints and Naked Eye Detection of Hg2+ and Zn2+ Ions in Aqueous Media Using Ninhydrin-Based Thiosemicarbazone

“…The electronic characteristics of the individual atoms in the sensor NHPyTSC and NHPyTSC-Hg 2+ and NHPyTSC-Zn 2+ complexes have been investigated and analyzed using computational DFT calculations using the B3LYP/ 6-311G (d, p) and LANL2DZ level theories. 31 Additionally, to forecast the chemical reactivity and energy levels highest occupied molecular orbital and least unoccupied molecular orbital (HOMO and LUMO) involved with this reaction, a molecular electrostatic potential map (MEP) study was also conducted.…”