Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H2O, HDO, D2O, HTO, DTO, and T2O) under dipole electric field

Shi, Shunping; Zhang, Quan; Zhang, Li; Wang, Rong; Zheng-He, Zhu; Jiang, Gang; Fu, Yongchun

doi:10.1088/1674-1056/20/6/063102

Cited by 11 publications

(6 citation statements)

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“…OD vibrations of D2O and HDO molecules in natura [29,35], but not systematically assigned. According to IR and HDO molecules [42] and the H2O, D2O, and HDO be of the assignment of OD vibration are obeyed in this work features are similar to those of H2O molecules; (2) the v molecule is independent without intramolecular OD-OD Research on the coordination of Cs + with H 2 O in natural emerald is limited as a result of the negligible Cs content. It is possible to hypothesize a configuration of type III H 2 O that the Cs + at position 2a coordinates with OHat position 2b (Figure 11b).…”

Section: Discussionsupporting

confidence: 56%

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Water Molecules in Channels of Natural Emeralds from Dayakou (China) and Colombia: Spectroscopic, Chemical and Crystal Structural Investigations

Zheng

et al. 2022

Crystals

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H2O molecules in emerald channels have been extensively discussed over the past half century. Recent studies paid attention to their classification and coordination, but have mostly focused on the type related to Na+. There are few works on the other types, and the related infrared (IR) absorption bands are rather controversial. This paper investigated natural emeralds from China and Colombia by means of micro-Fourier transform infrared (μ-FTIR) spectroscopy, micro-confocal Raman spectroscopy, and laser ablation-inductively coupled plasma mass spectrometry (LA-ICP-MS). The results suggested that doubly (IId) and singly (IIs) coordinated H2O molecules were incorporated in natural emerald channels. Type IId H2O predominated in those emeralds with relatively low alkali content. As the alkali content increased, the proportion of type IIs H2O rose, stemming from the decrease of the H2OII/Na+ apfu ratio. Moreover, IR bands of H2O corresponding to Li+ and Cs+ were tentatively ascribed here. IR bands for D2O and HDO in Colombian sample were observed in the range of 2600–2850 cm−1 and preliminarily assigned, which might be a potential tool for emerald origin determination. Our work expanded the existing classification of water molecules in emerald channels and redefined the controversial IR absorption bands.

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Section: Discussionsupporting

confidence: 56%

“…OD vibrations of D 2 O and HDO molecules in natural emeralds were once reported [29,35], but not systematically assigned. According to IR absorption features of free D 2 O and HDO molecules [42]…”

Section: Discussionmentioning

confidence: 99%

Water Molecules in Channels of Natural Emeralds from Dayakou (China) and Colombia: Spectroscopic, Chemical and Crystal Structural Investigations

Zheng

et al. 2022

Crystals

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“…To date, many study results have indicated that quantum chemical method, especially the density-functional theory (DFT), is a powerful method of predicting the geometry and harmonic vibrations of organic compounds. [17][18][19][20][21][22][23][24][25] The DFT is a useful method for investigating large molecules. For example, Jursic and Martin, [17] and Jursic [18] produced the reliable BDEs for H-O, O-O, and C-N bonds by hybrid B3LYP method and non-local BLYP method.…”

Section: Introductionmentioning

confidence: 99%

Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

Zeng¹,

Zhao²,

Xiao³

2013

Chinese Phys. B

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Quantum chemical calculations are performed to investigate the equilibrium C-COOH bond distances and the bond dissociation energies (BDEs) for 15 acids. These compounds are studied by utilizing the hybrid density functional theory (DFT) (B3LYP, B3PW91, B3P86, PBE1PBE) and the complete basis set (CBS-Q) method in conjunction with the 6-311G** basis as DFT methods have been found to have low basis sets sensitivity for small and medium molecules in our previous work. Comparisons between the computational results and the experimental values reveal that CBS-Q method, which can produce reasonable BDEs for some systems in our previous work, seems unable to predict accurate BDEs here. However, the B3P86 calculated results accord very well with the experimental values, within an average absolute error of 2.3 kcal/mol. Thus, B3P86 method is suitable for computing the reliable BDEs of C-COOH bond for carboxylic acid compounds. In addition, the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of studied compounds are estimated, based on which the relative thermal stabilities of the studied acids are also discussed.

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“…The complexity of the interactions of hydrogen bonds in water [82] and the impossibility of carrying out real experiments with water in high-intensity electric fields [83,84] are some of the reasons that require the advancement of simulation studies in the field of MD.…”

Section: Literature Reviewmentioning

confidence: 99%

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

Arouche

Cavaleiro

Tanoue

et al. 2020

Journal of Nanomaterials

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Heavy metal contamination in the world is increasing the impact on the environment and human life. Currently, carbon nanotubes and boron are some possible ideals for the nanofiltration of heavy metals due to the property of ion selectivity, optimized by the applications of the surface and the application of an external electric field. In this work, molecular dynamic was used to transport water with heavy metals under the force exerted by the electric field action inside nanotubes. This external electric field generates a propelling electrical force to expel only water molecules and retain ions. These metal ions were retained to pass through only water molecules, under constant temperature and pressure, for a time of 100 ps under the action of electric fields with values from 10-8 to 10-1 au. Each of the metallic contaminants evaluated (Pb2+, Cd2+, Fe2+, Zn2+, Hg2+) was subjected to molecular test simulations in the water. It was found that the measurement of the intensity of the electric field increased or the percentage of filtered water reduced (in both nanotubes), in which the intramolecular and intermolecular forces intensified by the action of the electric field contribute to retain the heavy metal ions due to the evanescent effect. The best results for nanofiltration in carbon and boron nanotubes occur under the field 10-8 au. Since the filtration in the boron nitride nanotubes, a small difference in the percentage of filtered water for the boron nitride nanotube was the most effective (90 to 98%) in relation to the carbon nanotube (80 to 90%). The greater hydrophobicity and thermal stability of boron nanotubes are some of the factors that contributed to this result.

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Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

Abstract: Shi Shun-Ping(史顺平) a) † , Zhang Quan(张全) b) , Zhang Li(张莉) a) , Wang Rong(王蓉) a) , Zhu Zheng-He(朱正和) a) , Jiang Gang(蒋刚) a) , and Fu Yi-Bei(傅依备) c)

Cited by 11 publications

References 53 publications

Water Molecules in Channels of Natural Emeralds from Dayakou (China) and Colombia: Spectroscopic, Chemical and Crystal Structural Investigations

Water Molecules in Channels of Natural Emeralds from Dayakou (China) and Colombia: Spectroscopic, Chemical and Crystal Structural Investigations

Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

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Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H2O, HDO, D2O, HTO, DTO, and T2O) under dipole electric field

Abstract: Shi Shun-Ping(史顺平) a) † , Zhang Quan(张 全) b) , Zhang Li(张 莉) a) , Wang Rong(王 蓉) a) , Zhu Zheng-He(朱正和) a) , Jiang Gang(蒋 刚) a) , and Fu Yi-Bei(傅依备) c)

Cited by 11 publications

References 53 publications

Water Molecules in Channels of Natural Emeralds from Dayakou (China) and Colombia: Spectroscopic, Chemical and Crystal Structural Investigations

Water Molecules in Channels of Natural Emeralds from Dayakou (China) and Colombia: Spectroscopic, Chemical and Crystal Structural Investigations

Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics

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Product

Resources

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Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H₂O, HDO, D₂O, HTO, DTO, and T₂O) under dipole electric field

Abstract: Shi Shun-Ping(史顺平) a) † , Zhang Quan(张全) b) , Zhang Li(张莉) a) , Wang Rong(王蓉) a) , Zhu Zheng-He(朱正和) a) , Jiang Gang(蒋刚) a) , and Fu Yi-Bei(傅依备) c)