In the present work, the behavior of folic acid （FA） molecule adsorbed onto single-walled carbon nanotube （SWCNT） was examined using the DFT-B3LYP/6-31G＊ level. In order to obtain information about the binding fe...In the present work, the behavior of folic acid （FA） molecule adsorbed onto single-walled carbon nanotube （SWCNT） was examined using the DFT-B3LYP/6-31G＊ level. In order to obtain information about the binding features of SWCNT as adsorbent with FA molecule, several studies, including the structural and electronic parameters and also the Atoms in Molecules （AIM） analysis, were performed. It was observed that the FA molecule via hydrogen bond prefers to adsorb on SWCNT with adsorption energy of about -18.70 kcal/mol. The molecular orbitals （HOMO and LUMO）, natural bond orbital （NBO）,analysis, and density of states （DOS） plot indicated that a charge about 0.032 [ e [ is transferred from the FA molecule to the nanotube. After solvation energy calculations, it was found that the presence of a polar solvent causes an increase in FA adsorption on the single-walled carbon nanotube. Topological features such as electron energy density （Hc） and Laplacian of the electron density （V2p~） demonstrate partial covalent nature for H（ll6）...O（10） interaction in the FA/SWCNT complex. According to the calculated results, the single-walled carbon nanotubes are expected to be a potential efficient adsorbent for the adsorption of folic acid drug and also can be used as a suitable drug delivery vehicle within biological systems.展开更多
In our previous work, we studied the interaction of folic acid, FA, molecule with single- walled carbon nanotube and the related binding energies with other related parameters. Now, in order to extend our study with r...In our previous work, we studied the interaction of folic acid, FA, molecule with single- walled 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 6-3 l G（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.展开更多
文摘In the present work, the behavior of folic acid （FA） molecule adsorbed onto single-walled carbon nanotube （SWCNT） was examined using the DFT-B3LYP/6-31G＊ level. In order to obtain information about the binding features of SWCNT as adsorbent with FA molecule, several studies, including the structural and electronic parameters and also the Atoms in Molecules （AIM） analysis, were performed. It was observed that the FA molecule via hydrogen bond prefers to adsorb on SWCNT with adsorption energy of about -18.70 kcal/mol. The molecular orbitals （HOMO and LUMO）, natural bond orbital （NBO）,analysis, and density of states （DOS） plot indicated that a charge about 0.032 [ e [ is transferred from the FA molecule to the nanotube. After solvation energy calculations, it was found that the presence of a polar solvent causes an increase in FA adsorption on the single-walled carbon nanotube. Topological features such as electron energy density （Hc） and Laplacian of the electron density （V2p~） demonstrate partial covalent nature for H（ll6）...O（10） interaction in the FA/SWCNT complex. According to the calculated results, the single-walled carbon nanotubes are expected to be a potential efficient adsorbent for the adsorption of folic acid drug and also can be used as a suitable drug delivery vehicle within biological systems.
文摘In our previous work, we studied the interaction of folic acid, FA, molecule with single- walled 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 6-3 l G（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.
