Ab initio calculation of thermodynamic and kinetic quantities for 1,3-dipolar cycloadditions of benzonitrile oxide with various dipolarophiles
Yazarlar (3)
E Rajaian Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Mr Gholami
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Chemical Research Part S | ||
| Dergi ISSN | 0308-2342 | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2002 |
| Cilt / Sayı / Sayfa | 0 / 6 / 279–281 | DOI | 10.3184/030823402103171979 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-0036342603&partnerID=MN8TOARS | ||
| Özet |
| Ab initio molecular orbital calculations have been used to investigate the structures and transition states of 1,3-dipo- lar cycloadditions between benzonitrile oxide with ethylene, acrylonitrile, tetracyanoethylene and cyclopentene. Geometry optimisations and energy calculations were performed with RHF/6-31G*//RHF/6-31G* in each case. Calculation of vibrational frequencies permitted computation of the enthalpies, Gibbs free energies and rate constant of reactions. Cycloadditions of 1,3-dipolar benzonitrile oxide with electron-poor dipolarophiles have higher rates and lower thermodynamic stability than with other dipolarophiles. |
| Anahtar Kelimeler |
| 1,3-Dipolar cycloaddition | Regioisomeric cycloadducts |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 10 |
| Scopus | 28 |