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Bulletin of the Chemical Society of Ethiopia

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STRUCTURAL STUDY AND INVESTIGATION OF NMR TENSORS IN INTERACTION OF DOPAMINE WITH ADENINE AND GUANINE

A. Bagheri

Abstract


The interaction of dopamine with adenine and guanine were studied at the Hartree-Fock level theory. The structural and vibrational properties of
dopamine-4-N7GUA and dopamine-4-N3ADE were studied at level of HF/6-31G*. Interaction energies (ΔE) were calculated to be -11.49 and -11.92 kcal/mol, respectively. Some of bond lengths, angels and tortions are compared. NBO studies were performed to the second-order and perturbative estimates of donor-acceptor interaction have been done. The procedures of gauge-invariant atomic orbital (GIAO) and continuous-set-of-gauge-transformation (CSGT) were employed to calculate isotropic shielding, chemical shifts anisotropy and chemical shifts anisotropy asymmetry and effective anisotropy using 6-31G* basis set. These calculations yielded molecular geometries in good agreement with available experimental data.
KEY WORDS: Ab initio, Dopamine, GIAO, CSGT, DNA, Hartree Fock


Bull. Chem. Soc. Ethiop. 2007, 21(3), 427-435.



http://dx.doi.org/10.4314/bcse.v21i3.21224
AJOL African Journals Online