2024-03-29T14:50:30Z
https://www.ijnc.ir/?_action=export&rf=summon&issue=5574
International Journal of New Chemistry
IJNC
2645-7237
2645-7237
2016
3
3
Computational Study of Structures and Electronic Properties of the Catapres on Nano Structure of Fullerene with Calculations method
Sharzad
Mehrara
In this report, using computational methods of quantum mechanical the study of structural, electronic and orbitals properties of Catapres on nanostructured fullerenes using software Gaussian 98 is done. At the first compounds were optimized, then NBO calculations have been done. The results indicate changes of energy levels HOMO & LUMO, dipole moments, bond distance of N61-C62, N61-C62 and N61-C62 and the ratio Core / charge of halogens. Interesting that in all cases studied listed the lowest values for each case to combine computing with fluorine substitute is concerned. All calculations is done in 6-31g* basis set in HF method and in gas phase.
Catapres
Orbital Molecular level
Fullerene
Gas phase
2016
08
01
57
61
https://www.ijnc.ir/article_34984_b709698865b942c3ed08df8536d5c39a.pdf
International Journal of New Chemistry
IJNC
2645-7237
2645-7237
2016
3
3
The Study of the Effect of Changing the Substituted on Eectron and Orbital Properties of the Drug 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol on Nano Structure Fullerene Using Hartree- fock Method
Arash
Sarmad
In this research work at The first compounds [C60- 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol-C65-2X]+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbital (HOMO & LUMO) in the RF has the lowest value. C65-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments of compounds shows this trend: RF> R-Cl> R-Br. Both ratio Core / charge and the valence / charge for carbon atoms 31, 55, 65 and 63 in the RF has the highest value.
Bond length
Dipole moment
Fullerene
2-(naftalin-1-ilmetil)-4
5-dihidro-1H-imidazol
2016
08
01
62
68
https://www.ijnc.ir/article_34985_e1365a82b00de7ecf9a9e44aefd4b8c5.pdf
International Journal of New Chemistry
IJNC
2645-7237
2645-7237
2016
3
3
Theoretical Study of the Properties of Adenine Amino Acid Tetomers with C60
Saeedeh
Moghadasi
In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry level. The core and the valence electrons of atoms were compared. Other cases examined in this study, resonance energy, chemical potential (µ ), chemical hardness (η) , Energy Gap, Chemical Hardness, Chemical Potential, Dipole moment parameters between Adenine tautomers and their fullerene derivatives were calculated .This organic base as a chemical component of DNA and RNA plays an important role in our body. In this study of fullerenes, we used a nano carrier. The data in tables and graphs and shapes were compared and discussed.
adenine
Fullerenes
NBO
NMR
IR
2016
08
01
69
73
https://www.ijnc.ir/article_34986_31e4aa81b0c57e942545739ed7c8fce4.pdf
International Journal of New Chemistry
IJNC
2645-7237
2645-7237
2016
3
3
Computational Study of Chemical Properties in Fullerene Derivatives of (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol or Lopressor
Nooshafarin
Aryayinejad
In this research at the first (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-oland its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determined and the coefficients of hybrid bonds (π, σ) and the orbital portion of the bonds p (π, σ) was performed. In another part, the core and the valence electrons of atoms were compared. This drug as a major therapeutic category is antidepressant drug. In this study of fullerenes, we used nano drug carriers. The data in tables and graphs and shapes were compared and discussed.
Lopressor Fullerenes
Chemical potential
Nano drug carriers
2016
08
01
74
78
https://www.ijnc.ir/article_34987_e4e1a487e758a583de1a92028e36574b.pdf
International Journal of New Chemistry
IJNC
2645-7237
2645-7237
2016
3
3
Ab Initio Study on Nano Carrier (RS)-2-(1,2,3,4- tetrahydronaphthalen -1-yl)-4,5-dihydro-1H-imidazol Drug about Substituted Effect in Energy Levels, Dipole moment and Structural Parameters
Shohreh
Nikandish
Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide advanced biomedical research tools in drug delivery. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedical applications. In this report, at the first Tetryzoline drug located on fullerene and halogen derivatives (in carbon position 69) [C60- Tetryzoline – C69-X] (X=F, Cl, Br) were optimized. Then the calculation of natural bond orbital was performed with the NBO technique. All calculations using Hartree- Fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbitals (HOMO & LUMO) in the R-F have the lowest value. C69-F is shortest bond and most Strength. Comparison of the dipole moment of compounds shows this trend: R-F> R-Cl> R-Br.
Tetryzoline
Nano Carrier
Fullerene
dipole moments
2016
08
01
79
86
https://www.ijnc.ir/article_34988_8ee08fc3ba5d193bbd3ab039f9bde0e9.pdf