Sandwich-like frameworks encapsulating 1D T5(1) water tapes and discrete octameric water clusters with boat-shaped hexamer

Hao, Hong-Qing; Li, Jing-Xiong; Chen, Muhua; Li, Lan

doi:10.1016/j.inoche.2013.09.018

Cited by 3 publications

(1 citation statement)

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“…In that respect, the small water clusters are “ice-like” with the most stable isomer of the water octamer (W8) being that of a cube. This cubic and several higher energy open structures have been detected in crystal structures trapped among various organometallic complexes. − Additionally, the increase of the population of the open (noncubic) structures with temperature changes the heat capacity of the system in a fashion similar to the phase-like (solid to liquid) transition. This interconversion between different cluster isomers has been previously studied theoretically. − …”

Section: Introductionmentioning

confidence: 90%

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

Miliordos

Aprà

Xantheas

2016

J. Chem. Theory Comput.

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The anharmonic spectra of the gas phase cubic water octamer (W8, D2d and S4 isomers) have been theoretically calculated at the second order Møller-Plesset perturbation (MP2) and the coupled cluster with single, double and a perturbative estimate of triple replacements [CCSD(T)] theories. The CCSD(T) harmonic frequencies are the first ones reported for this cluster. An additional band at ∼3500 cm(-1) is reported, in a spectral area that was not previously accessible experimentally due to technical reasons. The IR spectra of the S4 isomer have a larger number of fundamental bands than the spectra of the D2d isomer, in accordance with the presence of lower symmetry in the former compared to the latter. When W8 interacts with benzene (BZ), the dispersion interaction plays a major role in determining the resulting intermolecular arrangement. Calculations at the MP2, DFT (with the ωB97XD functional which includes dispersion corrections) and CCSD(T) levels of theory suggest an optimal arrangement in which BZ is almost parallel to one of the faces of the W8 cube. This structure differs from the previously reported one in which one of the "free" OH bonds of the W8 cube pointed toward the center of BZ (Science 276, 1678 (1997)) that was determined at the DFT level with the dispersionless B3LYP functional and was used to assign the experimentally measured IR spectra. Five low-lying isomers, three of the S4-like and two of the D2d-like type, were determined, and their spectra were assigned. The perturbation of BZ to the W8 vibrational bands amounts to (i) the localization of the normal modes of W8 thus resulting in more IR active bands and (ii) the lowering of the overall symmetry of the complex that results in the splitting of the doubly degenerate bands of the bare W8. Our results further suggest that a future recording of the IR spectra in the HOH bending region can definitively aid in the assignment of the various isomers of both the BZ and the BZ-W8 complexes.

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Section: Introductionmentioning

confidence: 90%

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

Miliordos

Aprà

Xantheas

2016

J. Chem. Theory Comput.

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Water nano-rings in electric fields

Rai,

Gobre

2023

Molecular Physics

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Synthesis and crystal structure of catena-poly[[hexaaqua{μ₃-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate] containing water tapes and pentamers

Zhang

Xiong

et al. 2021

Acta Cryst E

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The title coordination polymer, {[Co2(C12H7NO8)(H2O)6]·5H2O} n , was crystallized at room temperature from an aqueous solution of 2-aminodiacetic terephthalic acid (H4adtp) and cobalt(II) nitrate. The asymmetric unit consists of one adtp4− ligand, one and two half CoII ions, six water ligands coordinated to CoII ions and five uncoordinated water molecules. Two of the cobalt cations lie on centres of inversion and are coordinated in octahedral O2(OH2)4 environments, whereas the other adopts a slightly distorted octahedral NO3(OH2)2 environment. The crystal structure contains parallel stacked, one-dimensional zigzag chains, {[Co2(C12H7NO8)(H2O)6]} n , which assemble into a three-dimensional supramolecular architecture via networks of hydrogen bonds involving the coordinated and free water molecules. One-dimensional `water tapes' are formed, containing alternating six-membered and twelve-membered rings of water molecules, together with water pentamers, in which a central uncoordinated water molecule is hydrogen bonded to two coordinated and two free water molecules in a tetrahedral arrangement.

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Sandwich-like frameworks encapsulating 1D T5(1) water tapes and discrete octameric water clusters with boat-shaped hexamer

Cited by 3 publications

References 47 publications

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

Water nano-rings in electric fields

Synthesis and crystal structure of catena-poly[[hexaaqua{μ₃-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate] containing water tapes and pentamers

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Sandwich-like frameworks encapsulating 1D T5(1) water tapes and discrete octameric water clusters with boat-shaped hexamer

Cited by 3 publications

References 47 publications

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra

Water nano-rings in electric fields

Synthesis and crystal structure of catena-poly[[hexaaqua{μ3-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate] containing water tapes and pentamers

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Product

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Synthesis and crystal structure of catena-poly[[hexaaqua{μ₃-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate] containing water tapes and pentamers