Vibrational spectroscopic, UV–Vis, molecular structure and NBO analysis of Rabeprazole

DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer

“… 43 NBO analysis is an important parameter to analyse the intermolecular orbital interactions in complexes, particularly the charge transfer between the two components of a complex. 44,45 Electron transitions from the drug to phosphorene and phosphorene to the drug in the complex and the transition in phosphorene itself were also observed. The UV-vis absorption spectra of phosphorene, chlorambucil and phosphorene–chlorambucil were obtained in the gaseous phase.…”

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach

“…The NBO analysis is the mostly efficient method to explain intramolecular-intermolecular bonding, charge transfer, conjugative interactions and stabilization energy in the molecular system [ 48 , 49 ]. This analysis has been done on the CYC molecule and listed in Table 4 .…”

Revealing the contributions of DFT to the spectral interpretation for an amino benzoyl thiourea derivative: Insights into experimental studies from theoretical perspectives, and biological evaluation

“…Alternatively, additional information may be represented as a color-coded property map on top of an isosurface, which can be used to monitor distinct property values. 64 The electrostatic potential map is the most often used property map since it provides the electrostatic potential value at different positions across a specific electron density surface. MEP is extensively used as a reactivity map for the designation of electrophilic and nucleophilic sites for biological recognition.…”