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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License
Article
Author(s)
Sankarampadi Aravamudhan
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DOI:10.17265/2161-6213/2015.5-6.001
Affiliation(s)
Department of Chemistry, North Eastern Hill University, Shillong 793022, India
ABSTRACT
The quantum chemical PMR (Proton magnetic resonance) chemical shift calculation, inherently, has the
information on the induced field values not only within the molecular system,
but also in the neighborhood of the molecule, to the extent,
which is significant. Within the molecule the locations of
the protons are specified by the way of the complete description of coordinate of all
the atoms in the molecule. If the information about the induced fields in the
neighborhood is to be known, then it is necessary to place protons at
appropriate locations in the neighborhood irrespective of whether the proton is
part of the molecule and or bonded to any other atom of the molecule. Such a
stand-alone proton in the neighborhood is specified
by the coordinates with reference to the molecular axes system, which would sense this induced field and in the result
would be reported as proton chemical shift. Such induced field contributions
are usually calculated using a classical dipole model for reasons that the
protons are not part of the molecule and is at extraneous locations when the
molecular magnetic susceptibilities can be used conveniently for calculating
induced fields and thus chemical shifts. Such a QM (Quantum mechanical) calculation of chemical shifts and comparison with
values from classical equations is being reported.
KEYWORDS
Aromatic ring current, induced fields, chemical shifts, inter molecular, classical dipole model, comparison QM (Quantum mechanical) and classical calculation.
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