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• W1991454402 endingPage "6168" @default.
• W1991454402 startingPage "6160" @default.
• W1991454402 abstract "The water hexamer is known to have a number of isoenergetic structures. The first experimental identification of the O–H stretching vibrational spectra of the water hexamer was done in the presence of benzene. It was followed by the identification of the pure water hexamer structure by vibration-rotational tunneling (VRT) spectroscopy. Although both experiments seem to have located only the Cage structure, the structure of the benzene–water hexamer complex is not clearly known, and the effect of benzene in the water hexamer is unclear. In particular, it is not obvious how the energy difference between nearly isoenergetic water hexamer conformers changes in the presence of benzene. Thus, we have compared the benzene complexes with four low-lying isoenergetic water hexamers, Ring, Book, Cage, and Prism structures, using ab initio calculations. We also investigated the effects of the presence of benzene on the structures, harmonic vibrational frequencies, and infrared (IR) intensities for the four low-lying energy conformers. There is little change in the structure of the water hexamer upon its interaction with the benzene molecule. Hence the deformation energies are very small. The dominant contribution to the benzene–water cluster interaction mainly comes from the π–H interactions between benzene and a single water molecule. As a result of this π–H interaction, O–Hπ bond length increases and the corresponding stretching vibrational frequencies are redshifted. The IR spectral features of both (H2O)6 and benzene–(H2O)6 are quite similar. From both the energetics and the comparison of calculated and experimental spectra of the benzene–(H2O)6, the water structure in these complexes is found to have the Cage form. In particular, among the four different Cage structures, only one conformer matches the experimental O–H vibrational frequencies." @default.
• W1991454402 created "2016-06-24" @default.
• W1991454402 creator A5007054443 @default.
• W1991454402 creator A5042881966 @default.
• W1991454402 creator A5050067874 @default.
• W1991454402 creator A5085032430 @default.
• W1991454402 creator A5091615384 @default.
• W1991454402 date "2000-10-15" @default.
• W1991454402 modified "2023-09-28" @default.
• W1991454402 title "Structures, vibrational frequencies, and infrared spectra of the hexa-hydrated benzene clusters" @default.
• W1991454402 cites W1494896020 @default.
• W1991454402 cites W1512309601 @default.
• W1991454402 cites W1522504336 @default.
• W1991454402 cites W1601569544 @default.
• W1991454402 cites W1640330546 @default.
• W1991454402 cites W1653307039 @default.
• W1991454402 cites W1964255231 @default.
• W1991454402 cites W1964390413 @default.
• W1991454402 cites W1964805465 @default.
• W1991454402 cites W1965979291 @default.
• W1991454402 cites W1966245448 @default.
• W1991454402 cites W1968417679 @default.
• W1991454402 cites W1969322701 @default.
• W1991454402 cites W1970906572 @default.
• W1991454402 cites W1970939252 @default.
• W1991454402 cites W1971436672 @default.
• W1991454402 cites W1973245514 @default.
• W1991454402 cites W1975733121 @default.
• W1991454402 cites W1976157432 @default.
• W1991454402 cites W1976831171 @default.
• W1991454402 cites W1976880276 @default.
• W1991454402 cites W1977484831 @default.
• W1991454402 cites W1978015730 @default.
• W1991454402 cites W1978101281 @default.
• W1991454402 cites W1978113477 @default.
• W1991454402 cites W1979364624 @default.
• W1991454402 cites W1979981974 @default.
• W1991454402 cites W1980172720 @default.
• W1991454402 cites W1982263362 @default.
• W1991454402 cites W1982373582 @default.
• W1991454402 cites W1982855438 @default.
• W1991454402 cites W1983093599 @default.
• W1991454402 cites W1983470204 @default.
• W1991454402 cites W1984862742 @default.
• W1991454402 cites W1985644977 @default.
• W1991454402 cites W1985794891 @default.
• W1991454402 cites W1986076888 @default.
• W1991454402 cites W1987596830 @default.
• W1991454402 cites W1987733326 @default.
• W1991454402 cites W1988338043 @default.
• W1991454402 cites W1988783113 @default.
• W1991454402 cites W1989605014 @default.
• W1991454402 cites W1990513268 @default.
• W1991454402 cites W1990571227 @default.
• W1991454402 cites W1991588548 @default.
• W1991454402 cites W1996322649 @default.
• W1991454402 cites W1996649201 @default.
• W1991454402 cites W1996899409 @default.
• W1991454402 cites W1999145345 @default.
• W1991454402 cites W1999973268 @default.
• W1991454402 cites W2000646070 @default.
• W1991454402 cites W2001090972 @default.
• W1991454402 cites W2001179410 @default.
• W1991454402 cites W2004189982 @default.
• W1991454402 cites W2004805213 @default.
• W1991454402 cites W2006139126 @default.
• W1991454402 cites W2006887613 @default.
• W1991454402 cites W2007007116 @default.
• W1991454402 cites W2007875156 @default.
• W1991454402 cites W2009856464 @default.
• W1991454402 cites W2010325788 @default.
• W1991454402 cites W2012793219 @default.
• W1991454402 cites W2013759686 @default.
• W1991454402 cites W2016293913 @default.
• W1991454402 cites W2016512399 @default.
• W1991454402 cites W2017154104 @default.
• W1991454402 cites W2019671875 @default.
• W1991454402 cites W2020124883 @default.
• W1991454402 cites W2021129937 @default.
• W1991454402 cites W2023206744 @default.
• W1991454402 cites W2023271753 @default.
• W1991454402 cites W2024188053 @default.
• W1991454402 cites W2024823274 @default.
• W1991454402 cites W2026244852 @default.
• W1991454402 cites W2027270865 @default.
• W1991454402 cites W2029283390 @default.
• W1991454402 cites W2029610217 @default.
• W1991454402 cites W2029778513 @default.
• W1991454402 cites W2031203648 @default.
• W1991454402 cites W2031491739 @default.
• W1991454402 cites W2033614107 @default.
• W1991454402 cites W2033711121 @default.
• W1991454402 cites W2034867565 @default.
• W1991454402 cites W2036117599 @default.
• W1991454402 cites W2036248673 @default.
• W1991454402 cites W2038075558 @default.
• W1991454402 cites W2038776402 @default.
• W1991454402 cites W2038780351 @default.

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