| Yazarlar (1) |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Qom Branch, İran |
| Özet |
| Quantum-chemical solvent effect theories describe the electronic structure of a molecular subsystem embedded in a solvent or other molecular environment. The solvation of biomolecules is important in molecular biology.In this theoretical study, we focus on a kind of dammarane sapogenins (PAM120). This molecule optimized in various solvent media such as heptan, carbontetrachloride, toluene, tetrahydrofurane, dichloroethane, ethanol, methanol, dimethylsulfoxide and water using the self-consistent reaction field model. This process depends on either the reaction potential function of the solvent or charge transfer operators that appear in solute-solvent interaction. We performed nonempirical quantum-mechanical calculations at the HF/3-21G, 6-31G, 6-31G*,6-31G** and B3LYP/6-31G** levels of theory in the gas phase and some solvents at 298K. We studied energy, dipole moment, charge and so on. |
| Anahtar Kelimeler |
| Anti cancer | Dammarane sapogenins | Self-consistent reaction field (SCRF) | Solvent |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayınlanan tam makale |
| Dergi Adı | Der Pharma Chemica |
| Dergi ISSN | 0975-413X Scopus Dergi |
| Dergi Tarandığı Indeksler | |
| Makale Dili | İngilizce |
| Basım Tarihi | 09-2011 |
| Cilt No | 3 |
| Sayı | 4 |
| Sayfalar | 78 / 87 |
