What Is 3.7 Nuclear Independent Chemical Shift Analysis
3.7 Nuclear Independent Chemical Shift Analysis
The Nuclear Independent Chemical Shift is measured as magnetic shielding of a molecule have been calculated at the B3LYP/6-31G theory level. Aromaticities are represented by negative NICS Values and antiaromaticity is represented by positive NICS Values. The large negative NICS Values of the title compound represent stronger aromaticity [29-35].Our present investigation of the density functional calculations of doped fullerene with glycine shows several lines at different positions can reach accuracy in the NMR calculation of chemical shift values. Finally, NICS values are calculated at the cages of doped fullerene derivatives. Compensation between C19 Si cage interacting with Glycine cause an …show more content…
The charge transport is one of the central issues for the performance of organic electronic devices, the exciton binding energy (Eb) is calculated to understand more about the transport properties of the doped fullerenes [36] and is defined as follows: Eb = Et - Eopt (7)
Where Et is the transport gap and Eopt is the optical gap. Et can be treated as the HOMO-LUMO energy gap [37]. As for Eopt, it is calculated to be allowed the lowest singlet optical transition energy of fully optimized structure in time - dependent density functional theory (TD-DFT) calculations at a B3LYP/6-31G theory level. Then 1.57718 minus 0.5622eV gives Eb of C20 cage with 1.01498eV. From Table 3, we can see that Eb of the C19X cage with Si and Ge interacting with glycine are in the range of 0.3765-0.4256eV, which are close to that of the C20. Compared with the fullerene cage C20 and doped fullerene, the less energy is required to decompose the exciton for the cages doped with IV group elements. Therefore, it seems that the charge transport behaviours would be quite different for the doped fullerenes for the exciton binding …show more content…
The fullerene and doped fullerene interacting with glycine derivatives increase the HOMO-LUMO gap leading to enhanced stability against electronic excitations. The electrophilicity index of fullerene with glycine indicating their stability compared to doped fullerene interacting with glycine. NBO Analysis shows that the highest distribution of the positive charge on doped fullerene with glycine. These higher atomic charges of exohedrally functioned doped fullerenes with glycine surface can be increased storage capacity. The binding energy of glycine to doped fullerene generated a more stable structure through metal ion-carbon atoms. NMR Analysis shows the property of the aromaticity of doped fullerene with glycine. Moreover, the simulated vibrational spectra of main characteristic peaks are assigned in doped and undoped fullerene with glycine. The theoretical calculatin of electronic properties of the doped fullerene with glycine molecules to design novel material for organic solar cell. Therefore, it would be possible to novel bio-medical applications by interacting with amino acids. This fact makes them possible to used as drug delivery vehicles for medicinal
The Nuclear Independent Chemical Shift is measured as magnetic shielding of a molecule have been calculated at the B3LYP/6-31G theory level. Aromaticities are represented by negative NICS Values and antiaromaticity is represented by positive NICS Values. The large negative NICS Values of the title compound represent stronger aromaticity [29-35].Our present investigation of the density functional calculations of doped fullerene with glycine shows several lines at different positions can reach accuracy in the NMR calculation of chemical shift values. Finally, NICS values are calculated at the cages of doped fullerene derivatives. Compensation between C19 Si cage interacting with Glycine cause an …show more content…
The charge transport is one of the central issues for the performance of organic electronic devices, the exciton binding energy (Eb) is calculated to understand more about the transport properties of the doped fullerenes [36] and is defined as follows: Eb = Et - Eopt (7)
Where Et is the transport gap and Eopt is the optical gap. Et can be treated as the HOMO-LUMO energy gap [37]. As for Eopt, it is calculated to be allowed the lowest singlet optical transition energy of fully optimized structure in time - dependent density functional theory (TD-DFT) calculations at a B3LYP/6-31G theory level. Then 1.57718 minus 0.5622eV gives Eb of C20 cage with 1.01498eV. From Table 3, we can see that Eb of the C19X cage with Si and Ge interacting with glycine are in the range of 0.3765-0.4256eV, which are close to that of the C20. Compared with the fullerene cage C20 and doped fullerene, the less energy is required to decompose the exciton for the cages doped with IV group elements. Therefore, it seems that the charge transport behaviours would be quite different for the doped fullerenes for the exciton binding …show more content…
The fullerene and doped fullerene interacting with glycine derivatives increase the HOMO-LUMO gap leading to enhanced stability against electronic excitations. The electrophilicity index of fullerene with glycine indicating their stability compared to doped fullerene interacting with glycine. NBO Analysis shows that the highest distribution of the positive charge on doped fullerene with glycine. These higher atomic charges of exohedrally functioned doped fullerenes with glycine surface can be increased storage capacity. The binding energy of glycine to doped fullerene generated a more stable structure through metal ion-carbon atoms. NMR Analysis shows the property of the aromaticity of doped fullerene with glycine. Moreover, the simulated vibrational spectra of main characteristic peaks are assigned in doped and undoped fullerene with glycine. The theoretical calculatin of electronic properties of the doped fullerene with glycine molecules to design novel material for organic solar cell. Therefore, it would be possible to novel bio-medical applications by interacting with amino acids. This fact makes them possible to used as drug delivery vehicles for medicinal