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12.
Predicting NMR spectrum of C70 through ab initio method
*Rashid Nizam1, S. Mahdi A. Rizvi2 and Ameer
Azam3
1Centre of
Excellence in Material Science, Applied Physics AMU, Aligarh
2Department of Mechanical Engineering, Aligarh Muslim University,
Aligarh
3Centre of Nanotechnology, King Abdulaziz, KSA
Email: -
rashid.nizam@gmail.com1
Email: -
mahdirizvi@yahoo.com2
Email: - azam222@rediffmail.com3
Abstract:
The NMR spectrum of C70 has been
calculated through ab initio method. The structure configuration
of the molecule C70 presents by introducing of ten
additional atoms into C60 in the form of an
equatorial belt reduces the symmetry of the resulting C70
to D5h, increases the number of individual distances
to 2415 and requires the values of 12 geometrical parameters to
define the structure. The C70 structure configuration
has D5h egg-like shape with twelve pentagonal and
twenty-five hexagonal faces which belongs to an infinite family
of closed-shell cylindrical clusters. The C70 structure with
each carbon is shown by green color and structure has C1
symmetry and the bond length of each carbon-carbon is 1.35 Å.
The two different C-C bond lengths in C indicate that the л
electrons are evenly delocalized over all bonds. The structure
of C70 is very sensitive to electron correlation
treatment with basis set that are employed. The 13C
NMR spectrum of C70 simulates seventy NMR peaks as
number in the bracket. The average of the simulated NMR peaks of
C70 structure configuration is at 62.26 ppm.
Keywords: NMR, C70, Structure.
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