Comment on “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”

Abstract

We evaluate the correlation between binding energy (BE) and electron density ρ(r) at the bond critical point for 28 neutral hydrogen bonds, recently reported by Emamian and co-workers (J. Comput. Chem., 2019, 40, 2868). As an efficient tool, we use local stretching force constant k a HB derived from the local vibrational mode theory of Konkoli and Cremer. We compare the physical nature of BE versus k a HB , and provide an important explanation for cases with significant deviation in the BE-k a HB relation as well as in the BE-ρ(r) correlation. We also show that care has to be taken when different hydrogen bond strength measures are compared. The BE is a cumulative

A density functional theory insight into the extraction mechanism of lithium recovery from alkaline brine by β‐diketones

“…There existed a blue region between hydroxyl group and carbonyl group, which was the hydrogen bonding. The binding energy of hydrogen bond was around −50 kJ/mol and it can be classified as the medium‐strength hydrogen bond according to Emamian et al's research 42 . With the link of hydrogen bond, a steady hexatomic ring formed and the red region appeared in the center of hexatomic ring, which was the symbol of the steric effect of ring.…”

“…The binding energy of intramolecular hydrogen bond was calculated by the method proposed by Emamian et al 42 The wavefunction was regenerated at B3LYP 43 ‐D3(BJ)/ma‐TZVPP 44,45 level, which was consistent with Emamian et al 42 Then, the bond critical point (BCP) 46 of hydrogen bond was searched and its electron density ρ (BCP) was calculated. At last, the binding energy E (HB) can be estimated by Equation () since there was a good linear relationship between them. …”

“…The binding energy of hydrogen bond was around À50 kJ/mol and it can be classified as the medium-strength hydrogen bond according to Emamian et al's research. 42 With the link of hydrogen bond, a steady hexatomic ring formed and the red region appeared in the center of hexatomic ring, which was the symbol of the steric effect of ring. Therefore, the P1(P2) product was more stable than P3(P4) product because of hydrogen bond.…”

Mechanistic Insights into S-Depalmitolyse Activity of Cln5 Protein Linked to Neurodegeneration and Batten Disease: A QM/MM Study

“…The local mode force constants k a have proven to be a reliable tool to quantify the strength of covalent chemical bonds − and weak chemical interactions such as halogen bonds, − chalcogen bonds, − pnicogen bonds, ,− tetrel bonds, and hydrogen bonds. − A more in-depth discussion of the underlying theory of LMA can be found in refs and and the literature cited therein. LMA was performed with the LModeA software package. , LMA was complemented in this work with the NBO analysis , performed at all identified intermediates and TSs.…”

Water/Sulfolane Hybrid Electrolyte Achieves Ultralow‐Temperature Operation for High‐Voltage Aqueous Lithium‐Ion Batteries

“…Some previous reports have demonstrated that the inter-molecular hydrogen bonds of water result in the illogically high freezing point, significantly diverging from the law of chalcogen hydrides, which indicates that destructing the inter-molecular hydrogen bonds would reduce the melting point of water in thermodynamics. [21,22] In addition, the hydrogen bonds contribute to the formation of ice nuclear. [23] Therefore, the weakened OH bonds denote reduction of glass transformation.…”