Browsing 2008 Vol: 10 Sayı: 2 by Subject "DFT"

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Molecular Structure and Vibrational and Chemical Shift Assignments of 2α,8-Dihydroxy-1β-Methoxy-P-Menthane By Dft And Ab Initio Hf Calculations

C. Uyanık; K. Esmer; D. Avcı; E. Tarcan; T. Çelik; Y. Atalay (Sakarya Üniversitesi Fen Edebiyat Fakültesi, 2008)

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values and several thermodynamic parameters of 2α,8-Dihydroxy-1β-methoxy-p-menthane in the ground state were ...