Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

Brela, Mateusz Z.; Wójcik, Marek J.; Boczar, Marek; Witek, Łukasz J.; Yasuda, Mitsuru; Ozaki, Yukihiro

doi:10.1021/acs.jpcb.5b02777

Cited by 21 publications

(16 citation statements)

References 59 publications

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“…These bonds are characterized by essential mechanical and electric anharmonicity . Accurate treatment of systems with relatively short (strong) H‐bonds requires the use of advanced methods that are cumbersome and time consuming.…”

Section: Discussionmentioning

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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Section: Discussionmentioning

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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“…In the last few years, the snapshot methodology has become a powerful approach for analyzing the strength of HB interactions . First, approaches based on MD simulations have considered effects neglected in the static results, such as the thermal modes of nuclei .…”

Section: Introductionmentioning

confidence: 99%

“…It has already been shown that the quantization of motion can provide valuable information about the properties of the systems in different phases . Especially, it has been demonstrated that quantization treatment is useful for understanding HB interactions …”

Section: Introductionmentioning

confidence: 99%

Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

Brela

Wójcik

Boczar

et al. 2018

Int J of Quantum Chemistry

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Proton dynamics of hydrogen bonds (HBs) in the α and γ form of Nylon 6 were investigated by Born–Oppenheimer molecular dynamics (BOMD). Our results show differences in the dynamic effects of interchain HB interactions between the α form and the γ form of Nylon 6. Analysis of the time course of the geometrical parameters of HBs along the BOMD simulations has shown that HBs are dynamically favored in the γ form of Nylon. The quantization of the NH stretching mode enables a detailed discussion of the strengths of HB interactions. Solving the Schrödinger equation for the snapshots of one‐dimensional proton potentials, extracted from the ab initio MD, enables the consideration of anharmonicity, thermodynamics, and approximate quantum effects on proton movement. A larger red shift of the NH stretching band was observed in the γ form compared with the α form. Our study shows that HBs are more stabilized in the γ form than in the α form, which is mainly due to the higher number of HBs. The distribution of HBs along the trajectory clearly reveals the preference of the γ form. The quantization of the NH motion enables the discussion of the differences in the IR spectra between the two forms.

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“…Additionally, the changes in the vibrational spectra resulting from interaction between vitamin C and water were investigated [21]. Recent examination of the hydrogen bonding in the crystalline phase by Car-Parinello molecular dynamics allowed to observe the double minimum proton potentials [22]. On the other hand, exploration of the vibrational spectra of other vitamins by computational chemistry were occasional.…”

Section: Introductionmentioning

confidence: 99%

“…As demonstrated recently, such approach is feasible due to local character of the vibrational modes in the NIR region [33,44]. Numerous studies have been devoted to investigations of hydrogen bonding effects in MIR spectra [20,22,[45][46][47]. Recently, increases the interest in studying weak interactions, such as CH•••O hydrogen bonding [48,49].…”

Section: Introductionmentioning

confidence: 99%

Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K3)

et al. 2021

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Mid-infrared (MIR) and near-infrared (NIR) spectra of crystalline menadione (vitamin K3) were measured and analyzed with aid of quantum chemical calculations. The calculations were carried out using the harmonic approach for the periodic model of crystal lattice and the anharmonic DVPT2 calculations applied for the single molecule model. The theoretical spectra accurately reconstructed the experimental ones permitting for reliable assignment of the MIR and NIR bands. For the first time, a detailed analysis of the NIR spectrum of a molecular system based on a naphthoquinone moiety was performed to elucidate the relationship between the chemical structure of menadione and the origin of the overtones and combination bands. In addition, the importance of these bands during interpretation of the MIR spectrum was demonstrated. The overtones and combination bands contribute to 46.4% of the total intensity of menadione in the range of 3600–2600 cm−1. Evidently, these bands play a key role in shaping of the C-H stretching region of MIR spectrum. We have shown also that the spectral regions without fundamentals may provide valuable structural information. For example, the theoretical calculations reliably reconstructed numerous overtones and combination bands in the 4000–3600 and 2800–1800 cm−1 ranges. These results, provide a comprehensive origin of the fundamentals, overtones and combination bands in the NIR and MIR spectra of menadione, and the relationship of these spectral features with the molecular structure.

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Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

Cited by 21 publications

References 59 publications

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

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

Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K3)

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Car–Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds

Cited by 21 publications

References 59 publications

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

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

Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

Anharmonicity and Spectra–Structure Correlations in MIR and NIR Spectra of Crystalline Menadione (Vitamin K3)

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Product

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

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