Citation: Shahla Hamedani, Hossein Aghaie. Molecular Structure and Theoretical Thermodynamic Study of Folic Acid Based on the Computational Approach[J]. Chinese Journal of Structural Chemistry, ;2015, 34(9): 1307-1316. doi: 10.14102/j.cnki.0254-5861.2011-0688 shu

Molecular Structure and Theoretical Thermodynamic Study of Folic Acid Based on the Computational Approach

Shahla Hamedani ^, ,
Hossein Aghaie

1.
Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

Corresponding author: Shahla Hamedani,
Received Date: 14 February 2015
Available Online: 10 August 2015

In our previous work, we studied the interaction of folic acid, FA, molecule with singlewalled carbon nanotube and the related binding energies with other related parameters. Now, in order to extend our study with respect to the other structural properties of folic acid molecule and its thermodynamic properties, we optimized the structures of both neutral and zwitteronic forms of this molecule by using the DFT/B3LYP method in the gas phase and then in different solvents. In addition, the electronic properties, such as the molecular orbital study (HOMO, LUMO, PDOS, and TDOS) and geometrical structure, were investigated by the above-mentioned method with 6-31G(d) basis set. The thermodynamic properties of both neutral and zwitterionic forms of the FA molecule at different temperature have been calculated. Natural bond orbital (NBO) analysis has been done to study the stability of the molecule arising from charge delocalization.
- folic acid,
- thermodynamic properties,
- DFT,
- NBO
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