Quantification of Conventional and Nonconventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phases

Katsyuba, Sergey A.; Vener, Mikhail V.; Zvereva, Elena E.; Fei, Zhaofu; Scopelliti, Rosario; Brandenburg, Jan Gerit; Siankevich, Sviatlana; Dyson, Paul J.

doi:10.1021/acs.jpclett.5b02175

Cited by 43 publications

(35 citation statements)

References 59 publications

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“…Eqn (3) with k ¼ 1124 yields reasonable E int values for conventional/non-conventional H-bonds and p-stacking interactions in molecular crystals. 58,59 The accuracy of the obtained values is several kJ mol À1 ( Table 1 in ref. 60).…”

Section: Identication and Quantication Of Intermolecular (Non-covalmentioning

confidence: 85%

Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

et al. 2020

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Section: Identication and Quantication Of Intermolecular (Non-covalmentioning

confidence: 85%

Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

et al. 2020

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“…Comparison of enthalpies/energies of intermolecular H-bonds in crystals of organic molecules, in particular, crystalline peroxosolvates, obtained using approximations (1), (2), and (3) was carried out in a number of papers [13,[144][145][146]. Significant differences in the calculated values are observed only for short (strong) H-bonds [147], which are caused by the contribution of the covalent component to the energy of these bonds [148,149].…”

Section: The Energies Of Intermolecular Interactions Of H 2 O 2 In Organic Crystals: Calculations By the Kohn-sham Methods With Periodic mentioning

confidence: 99%

Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions

et al. 2020

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Despite the technological importance of urea perhydrate (percarbamide) and sodium percarbonate, and the growing technological attention to solid forms of peroxide, fewer than 45 peroxosolvates were known by 2000. However, recent advances in X-ray diffractometers more than tripled the number of structurally characterized peroxosolvates over the last 20 years, and even more so, allowed energetic interpretation and gleaning deeper insight into peroxosolvate stability. To date, 134 crystalline peroxosolvates have been structurally resolved providing sufficient insight to justify a first review article on the subject. In the first chapter of the review, a comprehensive analysis of the structural databases is carried out revealing the nature of the co-former in crystalline peroxosolvates. In the majority of cases, the coformers can be classified into three groups: (1) salts of inorganic and carboxylic acids; (2) amino acids, peptides, and related zwitterions; and (3) molecular compounds with a lone electron pair on nitrogen and/or oxygen atoms. The second chapter of the review is devoted to H-bonding in peroxosolvates. The database search and energy statistics revealed the importance of intermolecular hydrogen bonds (H-bonds) which play a structure-directing role in the considered crystals. H2O2 always forms two H-bonds as a proton donor, the energy of which is higher than the energy of analogous H-bonds existing in isostructural crystalline hydrates. This phenomenon is due to the higher acidity of H2O2 compared to water and the conformational mobility of H2O2. The dihedral angle H-O-O-H varies from 20 to 180° in crystalline peroxosolvates. As a result, infinite H-bonded 1D chain clusters are formed, consisting of H2O2 molecules, H2O2 and water molecules, and H2O2 and halogen anions. H2O2 can form up to four H-bonds as a proton acceptor. The third chapter of the review is devoted to energetic computations and in particular density functional theory with periodic boundary conditions. The approaches are considered in detail, allowing one to obtain the H-bond energies in crystals. DFT computations provide deeper insight into the stability of peroxosolvates and explain why percarbamide and sodium percarbonate are stable to H2O2/H2O isomorphic transformations. The review ends with a description of the main modern trends in the synthesis of crystalline peroxosolvates, in particular, the production of peroxosolvates of high-energy compounds and mixed pharmaceutical forms with antiseptic and analgesic effects.

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“…The noncovalent interaction of H 2 O and H 2 O 2 is determined by intermolecular H‐bonds of different strength . The B3LYP functional produces reasonable geometries, harmonic frequencies, and IR intensities of the molecular crystals with H‐bonds of different strength and does not require the use of different empirical corrections . The slab parameters are fixed, and structural relaxations are limited to the positional parameters of atoms.…”

Section: Methodsmentioning

confidence: 99%

Effect of aluminum vacancies on the H₂O₂ or H₂O interaction with a gamma‐AlOOH surface. A solid‐state DFT study

Medvedev

Mikhaylov

Chernyshov

et al. 2019

Int J of Quantum Chemistry

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The adsorption of a single H 2 O 2 or H 2 O molecule on a family of periodic slab models of γ-AlOOH is studied by solid-state DFT. The single H 2 O 2 or Н 2 О molecule interacts with the perfect (010) slab by intermolecular hydrogen bonds (H-bonds). In the models of γ-AlOOH with oxygen and aluminum vacancies, H 2 O 2 or Н 2 О also forms covalent OÁÁÁAl bonds. The energies of covalent OÁÁÁAl and H-bonds are estimated by a combined approach based on simultaneous consideration of the total binding energies with BSSE correction and empirical schemes of the Н-bond energy evaluation. The OÁÁÁAl bond energy ranges from~75 to~156 kJ mol −1 . The total energy of H-bond interactions in the case of H 2 O 2 exceeds that of Н 2 О by~30 kJ mol −1 for all considered slab models. In contrast to Н 2 О, a H 2 O 2 molecule always forms two H-bonds as the proton donor. The energy of these bonds noticeably increase on defect γ-AlOOH surfaces in comparison with the perfect slab due to formation of short (strong) H-bonds by adsorbed H 2 O 2 . K E Y W O R D S catalytic center, intermolecular H-bond energy/enthalpy, oxygen and aluminum vacancies, perfect and defect slab models, the Bader analysis of periodic electron density

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Quantification of Conventional and Nonconventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phases

Cited by 43 publications

References 59 publications

Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions

Effect of aluminum vacancies on the H₂O₂ or H₂O interaction with a gamma‐AlOOH surface. A solid‐state DFT study

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Quantification of Conventional and Nonconventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phases

Cited by 43 publications

References 59 publications

Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

Interplay of π-stacking and inter-stacking interactions in two-component crystals of neutral closed-shell aromatic compounds: periodic DFT study

Crystalline Peroxosolvates: Nature of the Coformer, Hydrogen-Bonded Networks and Clusters, Intermolecular Interactions

Effect of aluminum vacancies on the H2O2 or H2O interaction with a gamma‐AlOOH surface. A solid‐state DFT study

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Effect of aluminum vacancies on the H₂O₂ or H₂O interaction with a gamma‐AlOOH surface. A solid‐state DFT study