Computational Studies of Chemical Shifts Using Density Functional Optimized Geometries. II. Isotropic 1H and 13C Chemical Shifts and Substitutent Effects on 13C Shieldings in 2-Adamantanone

Croatica Chemica Acta

Pejov, Ljupčo²  Vikić-Topić, Dražen¹ 

[1] Rugjer Bošković Institute, NMR Center, R O. Box 180, HR-10002 Zagreb, Croatia;Institute of Chemistry, Faculty of Natural Sciences and Mathematics, Cyril and Methodius University, P. O. Box 162, 91001 Skopje, Macedonia

关键词: magnetic shielding;    1 H and 13 C isotropic Chemical shifts;    ab initio calculations;    density functional theory;    2-adamantanone;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

The 1 H and 13 C isotropic Chemical shifts and the substituent effects thereof (with respect to adamantane), computed at the HF, BLYP, B3LYP/6-3llG(d,p) as well as at MPW1PW91/6-3ll+G(2d,p) levels of theory with CSGT, GIAO and IGAIM...

【 授权许可】

Unknown