Water Molecules in the Carbon C60 Confined Space
Open Access
- 1 January 2018
- journal article
- research article
- Published by Scientific Research Publishing, Inc. in Journal of Biophysical Chemistry
- Vol. 09 (02), 15-21
- https://doi.org/10.4236/jbpc.2018.92002
Abstract
Experimental scenario of the world being successful in planting water molecule at binary level in fullerene C70 is of utmost importance to pursue the theoretical properties of predictive triple water molecules and poly water molecules in Vander Waals confined space like fullerenes. Here, we present a paper in these lines of exploration of embedding triple water molecules in a Carbon confined space through the studies of behavior of three water molecules in Fullerene C60 by ab-initio methods. This heterogeneous system manifests cyclic hydrogen bonds which may be working with flipping actions. The unusual structural property of water trimers is reported. There exists a dipole moment of 0.9 ± 0.1 Debye which indicates the probable semiconductor properties.Keywords
This publication has 18 references indexed in Scilit:
- Avogadro: an advanced semantic chemical editor, visualization, and analysis platformJournal of Cheminformatics, 2012
- Quantum rotation of ortho and para -water encapsulated in a fullerene cageProceedings of the National Academy of Sciences of the United States of America, 2012
- A Single Molecule of Water Encapsulated in Fullerene C 60Science, 2011
- Compton scattering evidence for covalency of the hydrogen bond in iceJournal of Physics and Chemistry of Solids, 2000
- Dielectric and conformational studies of hydrogen bonded acetone and acetonitrile systemSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1998
- VMD: Visual molecular dynamicsJournal of Molecular Graphics, 1996
- Conformational study on the binary mixture acetone-methanol involving H-bondingJournal of Molecular Structure: THEOCHEM, 1995
- Ab initio calculations on some binary systems involving hydrogen bondsJournal of Molecular Structure: THEOCHEM, 1995
- General atomic and molecular electronic structure systemJournal of Computational Chemistry, 1993
- Neutron-diffraction investigation of the intramolecular structure of a water molecule in the liquid phase at high temperaturesMolecular Physics, 1991