A theoretical study of allopurinol drug sensing by carbon and boron nitride nanostructures: DFT, QTAIM, RDG, NBO and PCM insights

Abstract

The adsorption–desorption behavior of the drug allopurinol on/from the outer surface of a boron nitride nanocage was studied.

Density functional theory study of Mobius boron-carbon-nitride as potential CH 4 , H 2 S, NH 3 , COCl 2 and CH 3 OH gas sensor

“…We investigated thermodynamic metrics such as changes in enthalpy (Δ H ), entropy (Δ S ) and Gibbs free energy (Δ G ) throughout the adsorption process to determine the thermal stability of pristine and conjugated nanostructures. The parameters Δ H and Δ G were calculated as follows [27]:Δϕ=ϕMBCN+Gas−ϕMBCN−ϕGas,where ϕ stands for enthalpy as well as Gibbs free energy. ϕ MBCN + Gas , ϕ MBCN and ϕ Gas are enthalpy or Gibbs free energy of the complex structures, pristine MBCN and gas molecules, respectively.…”

“…ϕ MBCN + Gas , ϕ MBCN and ϕ Gas are enthalpy or Gibbs free energy of the complex structures, pristine MBCN and gas molecules, respectively. The change in entropy was calculated as [27] follows:ΔS=true0ΔH−ΔGT,where T denotes the temperature.…”

“…9: 220778 thermal stability of pristine and conjugated nanostructures. The parameters ΔH and ΔG were calculated as follows [27]:…”

Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches

“…BN nanosheet is a promising nanomaterial due to its wide range of applications such as antibacterial agent, anticancer drug delivery [21] , light sensing [22] , ultra-microelectrodes [23] , field effect transistors (FETs) [24] , nanofillers [25] etc. BN nanosheets have been synthesized experimentally by mechanical cleavage [26] , ball milling procedure [27] , high-energy electron radiation [28] and other several methods [29] .…”

Investigating the X-aminopyridine (X = 2 and 3) molecules sensing by Al12N12 and B12N12 fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights

“…Nanoparticles (NPs) represent a wide range of materials from various types at the nanoscale level (Miah et al, 2021). These are either ne particles with size in the range 100-2500 nm or ultra ne particles that have the size of 1 to 100 nm.…”