| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| Intermolecular potential energy surface for an interaction of drug with Na has been examined using HF level of theory with 6-31G* basis set. The name of drug is meso-tetrakis (p-sulphonatophenyl) porphyrin (here after abbreviated to TSPP). The numbers of Na + have a significant effect on the calculated potential energy curve (including position, depth, and width of the potential well). Counterpoise (CP) correction has been used to show the extent of the basis set superposition error (BSSE) on the potential energy curves obtained for TSPP-Na. The second virial coefficients are calculated by these data. © 2012, Sociedad Química de México. |
| Anahtar Kelimeler |
| Drug | Potential energy surface | Virial coefficient |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of the Mexican Chemical Society |
| Dergi ISSN | 1870-249X |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 04-2012 |
| Cilt No | 56 |
| Sayı | 2 |
| Sayfalar | 207 / 211 |
| Makale Linki | https://www.scielo.org.mx/pdf/jmcs/v56n2/v56n2a21.pdf |
