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Ab Initio Calculations of 1 H and 13 C Chemical Shifts in Anhydrodeoxythymidines

1999; American Chemical Society; Volume: 103; Issue: 20 Linguagem: Inglês

10.1021/jp9847742

1520-5215

Jiřı́ Czernek, Vladimı́r Sklenář,

Molecular Spectroscopy and Structure

For relatively large (containing 16 non-hydrogen atoms each) organic molecules, anhydrodeoxythymidines, 1H and 13C NMR chemical shifts were predicted using CPHF-GIAO, DFT-GIAO, and SOS-DFPT-IGLO methods. Both ab initio optimized and experimentally derived geometries of studied compounds were investigated. In the majority of cases, good agreement of theoretical and experimental chemical shifts was obtained with an average rmsd for SOS-DFPT-IGLO, DFT-GIAO, and CPHF-GIAO calculations of 5.5, 5.2, and 6.6 ppm for 13C and 0.233, 0.269, and 0.297 ppm for 1H, respectively. The best overall performance was found with the SOS-DFPT-IGLO technique.