Formation of Extended Tapes of Cyclic Water Hexamers in an Organic Molecular Crystal Host

Custelcean, Radu; Afloroaei, Cerasela; Vlassa, M.; Polverejan, Mihai

doi:10.1002/1521-3757(20000901)112:17<3224::aid-ange3224>3.0.co;2-r

Cited by 39 publications

(3 citation statements)

References 14 publications

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“…The structural symmetric forms of the end clusters are common in clathrate hydrate formations which have a templated growth mechanism based on initial “caged” molecules. , The pentameric form has previously been reported as resulting from “hydrophobic ice” like structures , under confinement, which are different from three-dimensional hexagonal ice-like structures where no confinement exists . The metastable nature of the penatmeric form has also been reported for protein cavities, organic crystals, and supramolecular complexes. − The pentameric form is hypothesized as the favored configuration. We observe that the presence of water molecules near the pentameric form leads to switches in acceptance and rejections (see the Supporting Information for the movie), and the resultant minimum energy conformations are part of the metastable nature of the end clusters .…”

Section: Resultsmentioning

confidence: 96%

Soft Templating of Water Aggregates Disrupts π–π Stacking in Crystalline Poly(3-hexylthiophene)

et al. 2017

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The π–π stacking robustness of the photoactive layer is key to maintaining efficiency of organic photovoltaics (OPVs). We show local disruption more than 2 Å on average in the π–π stack of crystalline poly(3-hexylthiophene) (P3HT), one of the most common materials used in OPVs, through formation of a chainlike water structure with limited growth and mostly pentameric cluster ends. In contrast, a 3D aggregated water cluster with constant growth is observed in amorphous P3HT. Dynamics of water molecules that form the largest aggregates in crystalline P3HT show the effect of limited mobility, when compared to amorphous P3HT, due to dual confinement from both alkyl side groups and thiophene backbone. We term this dual confinement soft templating and quantify its effect on nature, size, and hydrogen bond participation of water aggregates in crystalline and amorphous P3HT using all-atom molecular dynamics with in-house developed potentials that were previously shown to represent the interfacial and wetting behavior of P3HT systems in good agreement with experiments. Examination of disruption behavior presented for P3HT would allow smart molecular design of photoactive layers.

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Section: Resultsmentioning

confidence: 96%

Soft Templating of Water Aggregates Disrupts π–π Stacking in Crystalline Poly(3-hexylthiophene)

et al. 2017

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“…In other words, SW water has a tenfold higher capacity to store electrical charges. Custelcean et al [32] found that hexamer water rings could self-assemble into 2D crystalline "tapes" that resemble the hexagonal ringed lattice layers in ice. These lattice layers contain "dangling H-bonds" that allow proton tunneling to alter the next H-bond sequence that continues the selfassembly process.…”

Section: Structured Water Generation Methodsmentioning

confidence: 99%

Biologically Structured Water (BSW) - A Review (Part 3): Structured Water (SW) Generation, BSW Water, Bioenergetics, Consciousness and Coherence

Ramsey

2023

J. Basic Appl. Sci.

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Natural water sources become partially structured when exposed to cold temperatures, aeration, and sunlight in high mountain streams or kosmotropic ions. Drinking water devices that make structured water utilize methods such as resonance, vortex designs, and static magnets to alter H-bond configurations in liquid water. Other methods, such as the Advanced Oxidation Process (AOP) or vortexing, utilize energy or mechanical methods that are strong enough to break the covalent bonds in liquid water. After water splits into hydronium ions (H30+) and hydroxyl radicals (•OH), these molecular species rapidly reform back into SW water with stable H-bonds. Several companies offer AOP water generators for the remediation of wastewater, industrial water treatment, hydroponic, and agricultural uses. Other companies offer vortex generators for SW drinking water for households and institutions. The final section summarizes the interconnectivity and synchronization between BSW water, bioenergetics, consciousness, and quantum coherence. The continuous layer of BSW water within all cells and covering all biological membranes allows it to capture, store, resonate, amplify, and transmit a wide spectrum of EMF energy that forms the basis of bioenergetics. Application of quantum biology principles to BSW water opens promising research fields potent with solutions to enhance human health and longevity. Other SW and BSW water research areas potentially include environmental and wastewater treatment, medical treatments for age-related diseases, energy generation, and possibly even manipulation of rainfall patterns.

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“…The four-and six-membered ring models of the water clusters in 48 are discussed separately below. resulting in a distorted chair conformation compared to other reported structures (Custelcean, R. et al, 2000;Ghosh, S. K. & Bharadwaj, P. K., 2003;Michaelides, A. et al, 2003). This distortion occurs because O2 interacts more strongly with the tertiary nitrogen, N1, (O2---N1 separation of 2.781 Å and O2-H2AO---N1 angle of 174.58°) than with O3.…”

Section: H Arrangement Of Waters In Compound 48mentioning

confidence: 99%

Probing the properties of the second coordination sphere of biologically relevant metal complexes using amide function.

Cheruzel¹,

Lionel²

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Formation of Extended Tapes of Cyclic Water Hexamers in an Organic Molecular Crystal Host

Cited by 39 publications

References 14 publications

Soft Templating of Water Aggregates Disrupts π–π Stacking in Crystalline Poly(3-hexylthiophene)

Soft Templating of Water Aggregates Disrupts π–π Stacking in Crystalline Poly(3-hexylthiophene)

Biologically Structured Water (BSW) - A Review (Part 3): Structured Water (SW) Generation, BSW Water, Bioenergetics, Consciousness and Coherence

Probing the properties of the second coordination sphere of biologically relevant metal complexes using amide function.

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