Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H₂S gas

Abstract

We demonstrate the efficacy of nicotinic acid hydrazide as adsorbent/sensor materials for H2S gas.

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

“…Recovery time is the time expected for a sensor material to return back to the initial value upon the removal of measured variable [82] . It enables the prediction of stability and reusability of a sensor material [83] . The strength of an adsorption process can be estimated using the interaction strength.…”

“…[82] It enables the prediction of stability and reusability of a sensor material. [83] The strength of an adsorption process can be estimated using the interaction strength. According to thorough literatures review, the adsorption energy and recovery time can be related in such a way that higher magnitude of adsorption energy brings about higher recovery time and vice versa.…”

Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH3, PH3and NH3gases

“… 55 The HOMO and LUMO give rise to a very important parameter, which is called the energy gap. 56 The energy gap reveals details regarding the electron transfer, stability and electrical conductivity displayed by a structure. 57 The energy gap is obtained by calculating the difference between the HOMO and the LUMO, and can be expressed mathematically as eqn (2) : E g = E LUMO − E HOMO where E g = energy gap, E LUMO = energy of the LUMO and E HOMO = energy of the HOMO.…”

Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives

“…From the table, GA, MGA and EGA were analyzed theoretically using the timedependent density functional theory (TD-DFT) to ascertain the electronic properties of the compounds at excited state. [37][38] Theoretical calculations involving UV-vis excitation single point energy was done for the first singlet states using the timedependent density functional theory at the M06-2X/6-31 + G (d, p) theoretical method. The energy of excited state (eV), wavelength (ƛ), oscillator strength (f) and different contributions to molecular orbitals from the excitation of GA and its derivatives were computed as presented in Table 3.…”

“…The excitation energies and the oscillator strength for the different interaction modes are reported in Table 3 while the UV‐vis spectra for the different interactions are shown in Figure S1 of the supporting information (ESI). From the table, GA , MGA and EGA were analyzed theoretically using the time‐dependent density functional theory (TD‐DFT) to ascertain the electronic properties of the compounds at excited state [37–38] . Theoretical calculations involving UV‐vis excitation single point energy was done for the first singlet states using the time‐dependent density functional theory at the M06‐2X/6‐31+G (d, p) theoretical method.…”