Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 8, Issue 3, Pages 433-450Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633609004861
Keywords
FT-IR and FT-Raman spectra; density functional theory; PED; tyramine hydrochloride; dopamine hydrochloride; vibrational dynamics
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Funding
- Muslim Association for the advancement of science MAAS, Aligarh
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This work deals with the theoretical study on the molecular structure of two well-known neurotransmitter receptors tyramine hydrochloride and dopamine hydrochloride. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities, and Raman scattering activities were calculated by the density functional B3LYP method employing 6-311G(d,p) as the basis set and the vibrational studies were interpreted in terms of the potential energy distribution (P.E.D.). The internal coordinates were optimized repeatedly to maximize the P.E.D. contributions. A detailed interpretation of the infrared and Raman spectra of tyramine and dopamine hydrochloride is reported in the present work. The similarities and differences between the vibrational spectra of the two molecules studied have been highlighted. The scaled theoretical wave numbers are in perfect agreement with the experimental values. The thermodynamic calculations related to the title compounds were also performed at B3LYP/6-311G(d,p) level of theory. The FT-Raman and FT-IR spectra of tyramine and dopamine hydrochloride have been taken from literature.
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