Ab initio study of solvent effects on rate of 1,3-dipolar cycloadditions of benzonitrile oxide and various dipolarophiles
Yazarlar (3)
E Rajaeian Islamic Azad University, Arak Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Mr Gholami Sharif University Of Technology, 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 | 02-2003 |
| Cilt / Sayı / Sayfa | 0 / 2 / 91–95 | DOI | – |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-0038304434&partnerID=MN8TOARS | ||
| Özet |
| Ab initio molecular orbital calculations have been used to investigate the structures and the transition states of 1,3-dipolar cycloadditions between benzonitrile oxide with ethylene, cyclopentene, acrylonitrile and tetracyanoethylene in heptane and water: calculations reveal enhanced hydrogen bonding of a water molecule to the transition states for the cycloaddition 1,3-dipolar of reaction of benzonitrile oxide with cyclopentene, the optimal interaction energies being 0.7 kcal/mol more favourable for hydrogen bonding to the oxygen atom in the transition states than for the reactants. |
| Anahtar Kelimeler |
| 1,3-dipolar cycloaddition | Ab initio | Hydrogen bonding | Hydrophobic interactions | Reaction field |
