Binding of benzene with water clusters (H 2 O) n , n =1–6, in the ground and lowest singlet excited states

Upadhyay, Divyesh; Mishra, Pankaj

doi:10.1016/s0166-1280(02)00011-8

Cited by 22 publications

(21 citation statements)

References 39 publications

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“…The RTEPW values obtained by both the B3LYP and MP2 approaches with and without ZPEC (Table 1) show that the unsymmetric LiF– W 2 is most stable (in the sense of stability per water molecule) among all the complexes studied here. Among the different benzene‐ W n , n = 1–6 complexes also, the complex involving W 2 was found to be most stable,25 and the same has been reported earlier by other authors also 41, 42. The RTEPW of LiF– W 3 with respect to that of LiF– W 1 with ZPEC at the MP2 level is about 200 cm −1 .…”

Section: Resultssupporting

confidence: 84%

“…In this study, to form the complexes involving two and three water molecules, they have added each water molecule separately. 27, 29, 30, 32, 35 In several studies,1–6, 25 occurrence of stable clusters of water molecules has been reported. Therefore, as an alternative approach to study microsolvation of different solutes in water, one may directly involve water clusters ( W n , n = number of water molecules) instead of adding individual water molecules to form larger aggregates.…”

Section: Introductionmentioning

confidence: 99%

“…A microsolvation of benzene, in water, as a representative of hydrophobic systems, was studied recently. 25…”

Section: Introductionmentioning

confidence: 99%

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An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–W_n, n = 1–9 complexes

Upadhyay

Mishra

2003

J Comput Chem

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Geometries of clusters of water molecules (W(n)) and those of the LiF-W(n) (n = 1-9) complexes were optimized using the B3LYP/6-31+G** method. Geometries of the complexes up to n = 7 were also optimized using the MP2/6-31+G** approach. Only one structure of each of W(n), n = 1-5 was considered to generate the complexes with LiF while two structures, one of a cage type and the other of a prism type, were considered for n = 6-9. The LiF-W(2) complex is found to be most stable among the various complexes. The LiF-W(6) complex, where W(6) is of a cage type, is predicted to be substantially less stable than that where W(6) is of a prism type. Certain existing ambiguities regarding the most stable structures of the LiF-W(n) (n = 1-3) complexes have been resolved. The LiF molecule seems to divide the W(n) clusters in the LiF-W(n) (n = 3-6) complexes into different fragments where at least one W(2)-like fragment is present. In LiF-W(6) (cage), there is one W(2)-like fragment while in LiF-W(6) (prism), there are three W(2)-like fragments. The LiF bond length is substantially increased in going from the gas phase to the different complexes, this increase being most prominent in LiF-W(6), where W(6) is of the cage or prism type. The LiF molecule, however, does not acquire the ionic structure Li(+)F(-) in any of the complexes studied here. An appreciable amount of electronic charge is transferred from LiF to the water molecules involved in the different complexes. In this process, the Li atom gains electronic charge in some cases, while the F atom considered separately, as well as the Li and F atoms taken together, lose the same in most cases.

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Section: Resultssupporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

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An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–W_n, n = 1–9 complexes

Upadhyay

Mishra

2003

J Comput Chem

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“…[49] The excited-state properties of the systemsd iscussed above have received relativelyl ittle attention. [56,57] Recent computational studies on the UV spectroscopy of the cage and the prism conformers of the water hexamer( W 6 ), and the benzene-boundw ater hexamer (Bz-W 6 )c lusters have shown as mall redshift in the main electronic transition of benzene after interacting with the W 6 cluster. [56] It is noted that benzene influences the water excitationsb ys hifting towards longer wavelengths in both the cage and the prism geometries of Bz-W 6 clusters.…”

Section: Introductionmentioning

confidence: 99%

Computational Study of the Interactions between Benzene and Crystalline Ice I_h: Ground and Excited States

et al. 2016

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Ground-state geometries of benzene on crystalline ice cluster model surfaces (I ) are investigated. It is found that the binding energies of benzene-bound ice complexes are sensitive to the dangling features of the binding sites. We used time-dependent DFT to study the UV spectroscopy of benzene, ice clusters, and benzene-ice complexes, by employing the M06-2X functional. It is observed that the size of the ice cluster and the dangling features have minor effects on the UV spectral characteristics. Benzene-mediated electronic excitations of water towards longer wavelengths (above 170 nm) are noted in benzene-bound ice clusters, where the cross-section of photon absorption by water is negligible, in good agreement with recent experimental results (Thrower et al., J. Vac. Sci. Technol. A, 2008, 26, 919-924). The intensities of peaks associated with water excitations in benzene-ice complexes are found to be higher than in isolated ice clusters. The π→π* electronic transition of benzene in benzene-ice complexes undergoes a small redshift compared with the isolated benzene molecule, and this holds for all benzene-bound ice complexes.

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“…The presence of, for example, aromatic structures, traces of alcohols, ketones, and other polar compounds in diesel fuel and gasoline contributes to the disappearance of the water cluster. The surface molecules of this cluster actively interact with the surroundings [17][18][19][20][21][22][23] and thus it is exposed to the decomposition, or an equilibrium between the collapsed and expanded forms will be reached, but this is rather unlikely. The long-range order of water in hydrocarbons can be better understood applying GMS subtraction spectra.…”

Section: Experimental Partmentioning

confidence: 99%

Water Clusters in Liquid Fuels. Their Role and Surroundings

Zubow¹,

Zubow²,

Zubow³

2012

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The long-range order in n-hexane, gasoline, diesel and in their mixtures with/without water is investigated by the gravitational mass spectroscopy (GMS). Molecular clusters are analyzed to be present in fuels and mixtures. Using GMS subtraction spectra for water in hydrocarbons, it becomes clear what role water plays and how it interact with the surroundings. Water in fuels is concluded to appear as individual clusters, whose structure (density) depends on the nature of hydrocarbon clusters. The combustion mechanism of hydrocarbons saturated with water will be discussed. Water clusters are suggested to accelerate the diffusion processes of the combustion. Molecular clusters in liquid fuels are formed in stationary gravitational waves of white noises, penetrating the Earth.

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Binding of benzene with water clusters (H 2 O) n , n =1–6, in the ground and lowest singlet excited states

Cited by 22 publications

References 39 publications

An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–W_n, n = 1–9 complexes

An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–W_n, n = 1–9 complexes

Computational Study of the Interactions between Benzene and Crystalline Ice I_h: Ground and Excited States

Water Clusters in Liquid Fuels. Their Role and Surroundings

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Binding of benzene with water clusters (H 2 O) n , n =1–6, in the ground and lowest singlet excited states

Cited by 22 publications

References 39 publications

An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–Wn, n = 1–9 complexes

An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–Wn, n = 1–9 complexes

Computational Study of the Interactions between Benzene and Crystalline Ice Ih: Ground and Excited States

Water Clusters in Liquid Fuels. Their Role and Surroundings

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An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–W_n, n = 1–9 complexes

An ab initio study of microsolvation of LiF in water: Structures and properties of LiF–W_n, n = 1–9 complexes

Computational Study of the Interactions between Benzene and Crystalline Ice I_h: Ground and Excited States