Solvent effects on the internal rotation barrier around the C-N bond and 14N NMR shielding of 2-amino-3-mercapto propionamide: continuous set of gauge transformation calculations using a polarisable continuum model
Yazarlar (3)
Mohsen Shabani Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Hossein Aghai Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | Journal of Chemical Research Part S | ||
| Dergi ISSN | 0308-2342 | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2003 |
| Cilt / Sayı / Sayfa | 0 / 5 / 249–251 | DOI | 10.3184/030823403103173840 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-0141679192&partnerID=MN8TOARS | ||
| Özet |
| Solvent effects on rotational barriers of 2-amino-3-mercapto-propionamide, an amide derived from cysteine, have been investigated at HF and MP2 levels of theory using a polarisable continuum model (PCM) of solvent. The predicted barrier in the gas phase increases by increasing the polarity of solvents. It was shown that the observed solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than to the change of molecular geometry induced by the solvent. |
| Anahtar Kelimeler |
| 2-amino-3-mercapto propionamide | Ab initio | Barrier internal energy | NMR shielding | Solvent effect |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 5 |