Endohedral fullerene studies are the fascinating one, particularly with
Carbon60 and Carbon 70. Water molecules inside fullerenes
alter their cage structure, reorientations make them to play a lot in charge
distribution. In this line we are presenting our work on Carbon 70 with three
water molecules inside. Ab initio SCFcalculations
are carried out for the fullerene Carbon 70 and Carbon 70 with three water molecules. Carbon 70 is a rugby ball
structure, when three water molecules are added inside it, dissociation of
charges takes place. Unusual flip flop
circular hydrogen bond formation takes place inside Carbon 70. The dipole moment of endohedral C70 with
three water molecules has been found to be 0.53 Debye, 0.49 Debye and
0.71 Debye respectively for STO-3G, 3-21G and 6-31G basis sets. Total energies
for this molecule are reported in addition to
the Hydrogen bond length and bond angles of the three water molecules
trapped inside C70.
References
[1]
Chai, Y., Guo, T., Jin, C.M., et al. (1991) Fullerenes with Metal Inside. Journal of Physical Chemistry, 95, 7564-7568. https://doi.org/10.1021/j100173a002
[2]
Benno, M., Mamone, S. and Levitt, M.H. (2015) Electrical Detection of Ortho-Para Conversion in Fullerene-Encapsulated Water. Nature Communications, 6, Article No. 8112. https://doi.org/10.1038/ncomms9112
[3]
Kurotobi, K. and Murata, Y. (2003) A Single Molecule of Water Encapsulated in Fullerene C6060. Science, 333, 613. https://doi.org/10.1126/science.1206376
[4]
Xu, B.X. and Chen, X. (2013) Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule. Physical Review Letters, 110, Article ID: 156103. https://doi.org/10.1103/PhysRevLett.110.156103
[5]
Baskar, M., Sathyan, N. and Nair, T. (2018) Water Molecules in the Carbon C60 Confined Space. Journal of Biophysical Chemistry, 9, 15-21.
https://www.scirp.org/journal/paperabs.aspx?paperid=88249
https://doi.org/10.4236/jbpc.2018.92002
[6]
Baskar, M. and Sathyan, N. (2018) Water Molecules in the Carbon Confined Space (H2O)3@C60. Nanomedicine and Nanotechnology, 4, Article ID: 000158.
[7]
Zhang, R., Murata, M., Aharen, T., Wakamiya, A., Shimoaka, T., Hasegawa, T. and Murata, Y. (2016) Synthesis of a Distinct Water Dimer inside Fullerene C70. Nature Chemistry, 8, 435-441. https://doi.org/10.1038/nchem.2464
[8]
Granovsk, A.A. Firefly Version 8.2.0.
http://classic.chem.msu.su/gran/firefly/index.html
[9]
Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jenson, J.H., Koseky, S., Matsunaja, N., Nguyen, K.A., Su, S., Wimdus, T.L., Dupvis, M. and Montgomery, J.A. (1993) General Atomic and Molecular Electronic Structure System. Journal of Computational Chemistry, 14, 1347-1363.
https://doi.org/10.1002/jcc.540141112
[10]
Hanwell, M.D., Curtis, D.E., Lonie, D.C., et al. (2012) Avogadro: An Advanced Semantic Chemical Editor, Visualization, and Analysis Platform. Journal of Cheminformatics, 4, 17. https://doi.org/10.1186/1758-2946-4-17
[11]
Xantheas, S.S. and Dunning Jr., T.H. (1993) The Structure of the Water Trimer from ab Initio Calculations. The Journal of Chemical Physics, 98, 8037.
https://doi.org/10.1063/1.464558
[12]
Sathyan, N., Santhanam, V. and Sobhanadri, J. (1995) Ab Initio Calculations on Some Binary Systems Involving Hydrogen Bonds. Journal of Molecular Structure: THEOCHEM, 333, 179-189. https://doi.org/10.1016/0166-1280(94)03931-A
[13]
Sathyan, N., Santhanam, V., Madhurima, V. and Sobhanadri, J. (1995) Conformational Study on the Binary Mixture Acetone-Methanol Involving H-Bonding. Journal of Molecular Structure THEOCHEM, 342, 187-192.
https://doi.org/10.1016/0166-1280(95)90115-9
[14]
Madhurima, V., Sathyan, N., Murthy, V.R.K. and Sobhanadri, J. (1998) Dielectric and Conformational Studies of Hydrogen Bonded Acetone and Acetonitrile System. Spectrochimica Acta Part A, 54, 299-304.
https://doi.org/10.1016/S1386-1425(97)00235-7
[15]
Sathyan, N., Santhanam, V. and Sobhanadri, J. (1996) Conformational Analysis of N-Chloromethylenimine and Its Hydrogen-Bonded Dimers with Water from the Study of Nuclear Quadrupole Interactions. Zeitschrift für Naturforschung A, 51, 534-536. https://doi.org/10.1515/zna-1996-5-628
[16]
Isaacs, E.D., Shukla, A., Platzman, P.M., Hamann, D.R., Barbiellini, B., et al. (2000) Compton Scattering Evidence for Covalency of the Hydrogen Bond in Ice. Journal of Physics and Chemistry of Solids, 61, 403-406.
https://doi.org/10.1016/S0022-3697(99)00325-X
[17]
Hasted, J.B. (1972) Liquid Water: Dielectric Properties. In: Franks, F., Ed., Water, a Comprehensive Treatise: The Physics and Physical Chemistry of Water, Vol. 1, Springer, Boston, 255-309. https://doi.org/10.1007/978-1-4684-8334-5_7
[18]
Ichikawa, K., Kamed, Y., Yamaguchi, T., Wakita, H. and Misawa, M. (1991) Neutron-Diffraction Investigation of the Intermolecular Structure of a Water Molecule in the Liquid Phase at High Temperatures. Molecular Physics, 73, 79-86.
https://doi.org/10.1080/00268979100101071
[19]
Humphrey, W., Dalke, A. and Schulten, K. (1996) VMD: Visual Molecular Dynamics. Journal of Molecular Graphics, 14, 33-38.
https://doi.org/10.1016/0263-7855(96)00018-5
[20]
de Oliveira, O.V. and da Silva Gonçalves, A. (2014) Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+. Computational Chemistry, 2, 51-58. https://doi.org/10.4236/cc.2014.24007
[21]
Sebastianelli, F., Xu, M.Z., Bacic, Z., Lawler, R. and Turro, N.J. (2010) Hydrogen Molecules inside Fullerene C70: Quantum Dynamics, Energetics, Maximum Occupancy, and Comparison with C60. Journal of the American Chemical Society, 132, 9826-9832. https://doi.org/10.1021/ja103062g
[22]
Komatsu, K., Murata, M. and Murata, Y. (2005) Encapsulation of Molecular Hydrogen in Fullerene C60 by Organic Synthesis. Science, 307, 238-240.
https://doi.org/10.1126/science.1106185
[23]
Murata, M., Murata, Y. and Komatsu, K. (2006) Synthesis and Properties of Endohedral C60 Encapsulating Molecular Hydrogen. Journal of the American Chemical Society, 128, 8024-8033. https://doi.org/10.1021/ja061857k
