Computational Studies of the 13C and 1H NMR Isotropic Chemical Shifts Using Density Functional Optimized Geometries. Adamantane and 2,4-Methano-2,4-dehydroadamantane (a [3.1.1]Propellane) as Case Studies

Croatica Chemica Acta

Pejov, Ljupčo¹  Vikić-Topić, Dražen² 

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

关键词: magnetic shielding;    isotropic Chemical shifts;    ab initio calculations;    density functional theory;    adamantane;    ...;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

The 13 C and 1 H Chemical shift values computed at HF, BLYP and B3LYP/6-311G(d,p) levels of theory, for the BLYP/6-31G(d,p) optimized geometries of adamantane and 2,4-methano-2,4-dehydroadamantane, are reported and compared with the...

【 授权许可】

Unknown