Water Molecules in Carbon 70, (H2O)3@C70 ()
ABSTRACT
Endohedral fullerene studies are the fascinating one, particularly with
Carbon 60 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 SCF calculations
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.
Share and Cite:
Baskar, M. and Sathyan, N. (2020) Water Molecules in Carbon 70, (H
2O)
3@C
70.
Journal of Biophysical Chemistry,
11, 15-25. doi:
10.4236/jbpc.2020.112002.
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