机译:计算化学救援:通过GIAO NMR计算分配复杂分子的现代工具箱
Univ Nacl Rosario, Inst Quim Rosario, CONICET, Fac Ciencias Bioqum & Farmaceut, Suipacha 531, RA-2000 Rosario, Santa Fe, Argentina;
computer chemistry; NMR calculations; NMR spectroscopy; quantum chemistry; structure elucidation;
机译:NMR Spectroscopy in Environmental Chemistry: ~aH and ~(13)C NMR Chemical Shift Assignments of Chlorinated Dibenzothiophenes Based on Two-Dimensional NMR Techniques and ab Initio MO and DFT/GIAO Calculations
机译:GIAO NMR Calculation-Driven Stereochemical Assignment of Marine Macrolide Natural Products: Assessment of the Performance of DP4 and DP4+Analyses and Assignment of the Relative Configuration of Leptolyngbyalide A-C/Oscillariolide Macrolactone
机译:Assignment of the absolute configuration of secondary alcohols by 13C NMR and its correlation with methyl-1-(chloromethyl)-oxopyrrolidine-2-carboxylate and quantum-mechanical GIAO calculations