Isravel, A.D., Jeyaraj, J.K., Thangasamy, S. and John, W.J. (2021) DFT, NBO, HOMO-LUMO, NCI, Stability, Fukui Function and Hole—Electron Analyses of Tolcapone. Computational and Theoretical Chemistry, 1202, Article ID: 113296.
https://doi.org/10.1016/j.comptc.2021.113296

has been cited by the following article:

• TITLE: DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study

  AUTHORS: Nour Elyakine Amraoui, Dalila Hammoutène

  KEYWORDS: Density Functional Theory (DFT), Sensors, Quantum Theory of Atoms in Molecules (QTAIM), Non-Covalent Interaction Reduced Density Gradient (NCI-RDG), Potential Energy Surface (PES)

  JOURNAL NAME: Computational Chemistry, Vol.12 No.4, October 31, 2024

  ABSTRACT: This work aims to present a theoretical study of sensor candidate formed from Cytosine-Cu-Cytosine at DFT/BP86/ZORA/DZP level using ADF code for the significance of proposing complexes based on DNA that captures toxic adducts in the gas phase as: CO, CO2, NO, HCN, SO2, H2S and NO2. The interaction between adducts and Cytosine-Cu-Cytosine complex was analyzed by QTAIM based on electronic density ρ(r) and Laplacian of electronic density ∇2ρ(r). NCI-RDG analysis was performed and discussed. Interaction of adducts with Cytosine-Cu-Cytosine complex takes place with a transition state, and the energy barrier is lower with CO2 E(TS) = 0.26 (kcal/mol). Potential energy surface (PES) gives saddle point for the formation of two bonds Cu-N and Cu-C at E = −6.826 a.u, Cu-N = 1.96 Å and Cu-C = 2.38 Å during the interaction of HCN with Cytosine-Cu-Cytosine complex. PES analysis proved that the interaction of NO2 with Cytosine-Cu-Cytosine achieves stabilization at E = −6.781 a.u, Cu-N NO 2 = 2.057 Å and O NO 2 …H23 = 1.90 Å.