Prediction of the 1H NMR spectra of epoxy-fused cyclopentane derivatives by calculations of chemical shifts and spin-spin coupling constants
Molecular Physics, cilt.111, sa.20, ss.3147-3155, 2013 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 111 Sayı: 20
- Basım Tarihi: 2013
- Doi Numarası: 10.1080/00268976.2013.772256
- Dergi Adı: Molecular Physics
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.3147-3155
- Anahtar Kelimeler: DFT, Epoxy-fused cyclopentane-3,5-diol derivatives, NMR
- Boğaziçi Üniversitesi Adresli: Evet
Özet
1H NMR spectra of epoxy-fused cyclopentane derivatives have been computationally investigated with density functional calculations in order to unravel the shielding effect of the epoxy ring on the 1H NMR chemical shifts of N-substituted epoxy-fused cyclopentane-3, 5-diol derivatives. Both 1H NMR chemical shifts and spin-spin coupling constants have been calculated with the WP04/cc-pVTZ level of theory in solution. The WP04/cc-pVTZ// B3LYP/6-31+G(d) methodology has been found to reproduce the best experimental results on epoxy-fused cyclopentane derivatives. This study is expected to lead experimentalists in their endeavour to characterize epoxy-fused cyclic systems with ease. © 2013 ©2013 Taylor & Francis.