Insights into theoretical detection of CO2, NO, CO, O2, and O3 gases molecules using Zinc phthalocyanine with peripheral mono and tetra quinoleinoxy substituents: Molecular geometries, Electronic properties, and Vibrational analysis

The control of nitric oxide dynamics and interaction with substituted zinc-phthalocyanines

“…The energy difference between the current (depending on r to be scanned) and equilibrium conformation of the Zn-PC–NO system was fitted with a Morse potential as a function of r : V ( r ) = ( E − E eq )( r ) = D [1 − e (− a ( r – r 0 )) ] 2 E is the current energy, E eq is the energy of the equilibrium geometry, r is the distance between Zn and NO nitrogen atoms, D is the depth of the potential, a is the width of the potential, and r 0 is the value of r at the equilibrium geometry (Table 2). For both Zn-PCs the value of the equilibrium bond length r 0 between Zn and N atoms of NO is large, close to 2.85 Å, although slightly lower than that from previous calculations, 39 translating the non-covalent nature of this interaction, which is mostly of van der Waal's type, as noted by Zhao et al 33 For Zn-PC, devoid of any substituent, two different distances were calculated for Zn–NO, smaller (2.392 Å) 33 and larger (2.986 Å) 39 than that of Zn-PC–NO, albeit obtained with different basis sets.…”

“…The synthesis of these particular Zn-PC derivatives was previously described 36 and their electrical properties were measured when embedded in a thin film electrode. 37 The effect of the number of substituents 38 and their gas-interacting properties 39 were theoretically investigated by DFT, but never experimentally. The strategy presented here involves measuring the effect of substituents on the simplest system comprising only Zn-PC and NO.…”

High incorporation of magnetite nanoparticles inside tetraaza macrocyclic Schiff base cavity: spectroscopic characterization and modeling by DFT calculation

“…The electronic absorption spectra for optimized molecule calculated at the time-dependent density functional theory (TD-DFT) with CAM-B3LYP-D3/6-311G (d, p) level of theory [57,58] which is used to compute energies oscillator and the absorption wavelengths in DMSO solvent. The visualizations were performed by the graphical interfaces Gaussview [59]. Moreover, by using the energies of the highest occupied molecular orbital (HOMO) (E HOMO ) and the lowest unoccupied molecular orbital The ligand (1) was prepared by dissolving benzil (1g, 4.76mmol) in 10 ml of ethanol in the presence of few drops of concentrated sulfuric acid (H 2 SO 4 ) in a 250 ml round bottom ask.…”

“…7. We can identify the different vibrations, after calculating the localized modes [72,73] using the graphical interfaces Gaussview [59].…”

Adsorption and Sensing Performances of Pristine and Au-Decorated Gallium Nitride Monolayer to Noxious Gas Molecules: A DFT Investigation

“…Therefore, one of the current urgent problems to be solved is to monitor the concentration of the toxic gases ( Lee and Lee, 2001 ). Currently, there are a large number of studies on monitoring NO ( Gao, 2017 ), O 3 ( Kamalinahad et al, 2016 ; Rad et al, 2016 ; Chaabene et al, 2021 ), and Cl 2 ( Li et al, 2006 ; Beheshtian et al, 2012 ; Wen et al, 2020 ). For example, Saeidi et al (2021) have pointed out that Si–N 4 -embedded graphene can remove harmful NO from the atmospheric environment by electrochemical reduction methods.…”