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      Can a Single Molecule of Water be Completely Isolated Within the Subnano-Space Inside the Fullerene C60Cage? A Quantum Chemical Prospective

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      Chemistry - A European Journal
      Wiley

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          Abstract

          Based on an experimental observation, it has been controversially suggested in a study (Kurotobi et al., Science 2011, 33, 613) that a single molecule of water can completely be localized within the subnano-space inside the fullerene C(60) cage and, that neither the H atoms nor the O lone-pairs are linked, either via hydrogen bonding or through dative bonding, with the interior C-framework of the C(60) cage. To resolve the controversy, electronic structure calculations were performed by using the density functional theory, together with the quantum theory of atoms in molecules, the natural population and bond orbital analyses, and the results were analyzed by using varieties of recommended diagnostics often used to interpret noncovalent interactions. The present results reveal that the mechanically entrapped H(2)O molecule is not electronically innocent of the presence of the cage; each H atom of H(2)O is weakly O-H···C(60) bonded, whereas the O lone-pairs are O···C(60) bonded regardless of the conformations investigated. Exploration of various featured properties suggests that H(2)O@C(60) may be regarded as a unique system composed of both inter- and intramolecular interactions.

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          Toward reliable density functional methods without adjustable parameters: The PBE0 model

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            Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

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              Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

              The conductor-like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo. Particular attention is devoted to large systems requiring suitable iterative algorithms to compute the solvation charges: the fast multipole method (FMM) has been extensively used to ensure a linear scaling of the computational times with the size of the solute. A number of test applications are presented to evaluate the performances of the method. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 669-681, 2003
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                Author and article information

                Journal
                Chemistry - A European Journal
                Chem. Eur. J.
                Wiley
                09476539
                November 26 2012
                November 26 2012
                October 22 2012
                : 18
                : 48
                : 15345-15360
                Article
                10.1002/chem.201200969
                23090782
                0b6b902e-9f30-4001-bb56-c18b174c34c9
                © 2012

                http://doi.wiley.com/10.1002/tdm_license_1.1

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