Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

“…In 1998, Espinosa et al showed that the BE can be approximately estimated as the half value of V ( r ) at the BCP for HBs of X─O⋯H (X = C, N, O) type, namely BE ≈ V BCP /2. This equation is popular and has frequently been employed for estimating HB strengths . We thus believe it is quite important to revisit this and look whether this relationship is really able to predict BE at an acceptable accuracy.…”

“…The wave function‐based quantities including QTAIM descriptors, ΔΔ V n and CVB indices were all calculated based on the B3LYP‐D3(BJ)/ma‐TZVPP wave function at the optimized geometries by means of the Multiwfn version 3.6 code . Although it was pointed out that the quality of wave function of commonly used DFT functionals, including B3LYP, is somewhat poorer than that of post‐HF ones such as MP2, B3LYP is still one of the most employed functionals and B3LYP wave functions have been successfully adapted in numerous QTAIM studies providing chemically meaningful results even for noncovalent interactions . Therefore, we chose B3LYP to generate wave function in the present investigation.…”

“…One of the most well‐known theoretical tools to reveal inter‐ and intramolecular interactions together with their strengths is Bader's quantum theory of atoms in molecules (QTAIM) . Within QTAIM, the electron density as well as other real space functions such as energy density and the Laplacian of electron density at the so‐called bond critical point (BCP) of the HB interaction of interest can be comprehensively analyzed . For fully characterizing HB interactions, many other indices or descriptors have also been proposed, for instance, the core‐valence bifurcation (CVB) index defined based on the electron localization function (ELF) and the ΔΔ V n index defined by the molecular electrostatic potential (MEP) at nuclear positions …”

“…[18] Within QTAIM, the electron density as well as other real space functions such as energy density and the Laplacian of electron density at the so-called bond critical point (BCP) of the HB interaction of interest can be comprehensively analyzed. [19][20][21][22][23][24][25] For fully characterizing HB interactions, many other indices or descriptors have also been proposed, for instance, the core-valence bifurcation (CVB) index [26] defined based on the electron localization function (ELF) [27,28] and the ΔΔV n index defined by the molecular electrostatic potential (MEP) at nuclear positions. [29] Despite existence of enormous amount of excellent research papers and reviews regarding the topic of HBs, we believe that there are still some points worthy of systematically exploring further.…”

Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

“…The quantitative molecular surface analysis module of Multiwfn program is capable of partitioning the whole vdW surface into multiple fragments [36,37], this feature allows us to discuss the characteristic of ESP distribution of the benzene and oxathiolone ring parts in tioxolone individually. For the benzene ring moiety, the vdW surface area is 105.6 Å 2 , occupying 59.4% of the overall surface.…”