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Published:
Nov 26, 2007Keywords:
Ab initio Dopamine GIAO CSGT DNA Hartree Fock
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STRUCTURAL STUDY AND INVESTIGATION OF NMR TENSORS IN INTERACTION OF DOPAMINE WITH ADENINE AND GUANINE
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.
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.
