Computational Studies of the sup13/supC and sup1/supH 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

Pejov Ljup?o; Viki?-Topi? Dra?en

首页> 外文期刊>Croatica chemica acta >Computational Studies of the sup13/supC and sup1/supH 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

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Computational Studies of the sup13/supC and sup1/supH 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

机译：使用密度泛函优化几何结构对 13 C和 1 H NMR各向同性化学位移的计算研究。案例研究金刚烷和2,4-甲氧基-2,4-脱氢金刚烷（一种[3.1.1]丙烷）

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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...

机译：对于金刚烷和2,4-的BLYP / 6-31G（d，p）优化几何结构，在理论水平的HF，BLYP和B3LYP / 6-311G（d，p）处计算的13 C和1 H化学位移值报道了甲基-2,4-脱氢金刚烷并将其与...

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《Croatica chemica acta》 |2000年第4期|共页
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Pejov Ljup?o; Viki?-Topi? Dra?en;
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1. Computational Studies of Chemical Shifts Using Density Functional Optimized Geometries. II. Isotropic sup1/supH and sup13/supC Chemical Shifts and Substitutent Effects on sup13/supC Shieldings in 2-Adamantanone [J] . Pejov Ljup?o, Viki?-Topi? Dra?en Croatica chemica acta . 2001,第2期

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机译：使用密度泛函优化几何结构对C-13和H-1 NMR各向同性化学位移进行计算研究。案例研究金刚烷和2,4-甲基-2,4-脱氢金刚烷（一种3.1.1丙炔）

Computational Studies of the sup13/supC and sup1/supH 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

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