Hydrogen Bonding in CHON-Containing Energetic Crystals: A Review

Bu, Rupeng; Xiong, Ying; Wei, Xianhua; Li, Hongzhen; Zhang, Chaoyang

doi:10.1021/acs.cgd.9b00853

Cited by 113 publications

(95 citation statements)

References 97 publications

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“…The weak interactions governed by ESP play a vital role in the crystallization process . The MEP maps of CL‐20 in the gas phase and in solvents are shown in Figure S7.…”

Section: Resultsmentioning

confidence: 99%

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Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane

Zhu

Gan

Cheng

et al. 2020

Int J of Quantum Chemistry

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In order to attain comprehensive insights into the crystallization of 2,4,6,8,10,4,6,8,10, from solutions, the geometric and electronic structures and conformational transformations of its β-, γ-, ε-, ζand ηforms in six organic solvents (ethanol, ethyl acetate, methanol, acetone, acetonitrile, and 2-propanol) were evaluated using quantum chemistry calculations. Results showed that solvents have little effect on the geometric structures of molecules but greatly impact the energy and electronic structure of CL-20. The electron density, atomic charges, and electrostatic potential of CL-20 exhibit polarization due to the solvent effect, especially in alcohols. The polarity of CL-20 increased because of the change in electron density. The transformations of the five conformers of CL-20 were studied thoroughly, and the energy barriers were evaluated using the Gibbs energies. Importantly, the reason η-CL-20 is only found in CL-20-based cocrystals was suggested. These results indicate that solvents play a critical role in crystal growth. K E Y W O R D SCL-20, conformational transformation, electron structure, organic explosive, solvent effect

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“…The weak interactions governed by ESP play a vital role in the crystallization process . The MEP maps of CL‐20 in the gas phase and in solvents are shown in Figure S7.…”

Section: Resultsmentioning

confidence: 99%

“…The weak interactions governed by ESP play a vital role in the crystallization process. [72] The MEP maps of CL-20 in the gas phase and in solvents are shown in Figure S7. The ESP statistical distribution on the molecular surface is shown in Figure S8 to allow a quantitative discussion.…”

Section: Esp Analysismentioning

confidence: 99%

Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane

Zhu

Gan

Cheng

et al. 2020

Int J of Quantum Chemistry

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“…This type of bonds can be formed not only between the molecules of the same substance, but also between two different molecules. One H atom and the pair of non-common electron molecules participate to form a H-bond [54][55][56].…”

Section: Hydrogen Interactions Of Urea and Fullerenesmentioning

confidence: 99%

Molecular insight into optimizing the N- and P-doped fullerenes for urea removal in wearable artificial kidneys

Jahromi

Zandi

Khedri

et al. 2021

J Mater Sci: Mater Med

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Urea is the result of the breakdown of proteins in the liver, the excess of which circulates in the blood and is adsorbed by the kidneys. However, in the case of kidney diseases, some products, specifically urea, cannot be removed from the blood by the kidneys and causes serious health problems. The end-stage renal disease (ESRD) patients are not able to purify their blood, which endangers their life. ESRD patients require dialysis, a costly and difficult method of urea removal from the blood. Wearable artificial kidneys (WAKs) are consequently designed to remove the waste from blood. Regarding the great amount of daily urea production in the body, WAKs should contain strong and selective urea adsorbents. Fullerenes—which possess fascinating chemical properties—have been considered herein to develop novel urea removal adsorbents. Molecular dynamics (MD) has enabled researchers to study the interaction of different materials and can pave the way toward facilitating the development of wearable devices. In this study, urea adsorption by N-doped fullerenes and P-doped fullerenes were assessed through MD simulations. The urea adsorption was simulated by five samples of fullerenes, with phosphorous and different nitrogen dopant contents. For comparing the urea adsorption capacity in the performed simulations, detailed characteristics—including the energy analysis, radius of gyration, radial distribution function (RDF), root-mean-square fluctuation (RMSD), and H-bond analyses were investigated. It had been determined that the fullerene containing 8% nitrogen—with the highest reduction in the radius of gyration, the maximum RDF, a high adsorption energy, and a high number of hydrogen bonds—adsorbs urea more efficiently.

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“…A strong drug-carrier interaction can result in proper drug transfer while preventing drug release in unwanted sites. A strong interaction should be formed between the drug and the polymeric nano-carrier to transfer the drug to target cells [53][54][55] . In this regard, the H-bond analysis can examine the number of H-bonds formed during the simulation time.…”

Section: Investigation Of Drug-nano-carrier Hydrogen Interactionsmentioning

confidence: 99%

Interfacial Engineering of Smart Polymer Self-Assembly Using Doped-Nanostructures for Constructing Stable Nano-Carriers

Arabmarkadeh¹,

Mortezaei²,

Mirzaasadi³

et al. 2021

Preprint

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Nowadays, nanotechnology has been developed in various fields of treatment, including cancer treatment. Since the prevalence of different types of cancer has risen, and currently available cancer treatments such as chemotherapy and radiotherapy may cause serious side effects. In this regard, researchers have made considerable efforts to encourage the creation and make strides in treating this deadly disease. Meanwhile, nanotechnology has become widespread, and various nanomaterials, including nanoparticles, have been extensively used to transfer the drug to the targeted sites. Recently, many drug delivery systems have been developed based on nanoparticles, and various substances have been employed as drug stimulants or enhancers to improve the treatment effectiveness, stability, and safety of anticancer drugs. In this paper, the drug delivery capability of three new categories of carbon nanoparticles (i.e., Fullerenes, nanosheets, and Carbon Nano Tubes (CNTs)) was investigated by Molecular Dynamics (MD) simulation. Energy, Gyration Radius (Rg), Hydrogen bond (H-Bond), Radial Distribution Function (RDF), and Solvent Accessible Surface Area (SASA) analyses have been used to compare the studied nanoparticles. The Boron Carbon Nitride (BCN) nanosheet simulation exhibited the lowest drug particle Contact Area, the highest RDF, the most inferior reduction in the Rg, the highest number of H-Bonds, and the highest drug adsorption energy. Thus, BCN nanosheet was introduced as the best nanoparticle for drug delivery purposes.

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Hydrogen Bonding in CHON-Containing Energetic Crystals: A Review

Cited by 113 publications

References 97 publications

Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane

Exploring the effects of solvents on an organic explosive: Insights from the electron structure, electrostatic potential, and conformational transformations of 2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane

Molecular insight into optimizing the N- and P-doped fullerenes for urea removal in wearable artificial kidneys

Interfacial Engineering of Smart Polymer Self-Assembly Using Doped-Nanostructures for Constructing Stable Nano-Carriers

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