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
Islamic Azad University, Arak Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
M. R. Gholami
Sharif University of Technology, İran
Sharif University of Technology, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Chemical Research Part S (Q3) | ||
| Dergi ISSN | 0308-2342 Dergi Bilgileri (2003) | ||
| 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 | ||
| UAK Araştırma Alanları |
|
||
| 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 |
