Martin Ned H, Caldwell Brian W, Carlson Katie P, Teague Matthew R
Department of Chemistry and Biochemistry, University of North Carolina Wilmington, 601 S. College Road, Wilmington, NC 28403-5932, United States.
J Mol Graph Model. 2009 Feb;27(6):689-92. doi: 10.1016/j.jmgm.2008.10.007. Epub 2008 Nov 5.
GIAO-HF within Gaussian 03 was employed to compute the NMR isotropic shielding values of a diatomic hydrogen probe above a series of acenes (linear polycyclic aromatic hydrocarbons). Subtraction of the isotropic shielding of diatomic hydrogen by itself allowed the determination of computed through-space proton NMR shielding increment surfaces for these systems. Shielding was observed above the center of each aromatic ring, but the magnitude of calculated shielding above each ring center depends on the number of fused benzenoid rings. The computed shielding increments above each ring center were correlated to other measures of extent of aromaticity, including geometric, energetic, and magnetic measurements.
在高斯03程序中使用GIAO-HF计算一系列并苯（线性多环芳烃）上方双原子氢探针的核磁共振各向同性屏蔽值。通过减去双原子氢自身的各向同性屏蔽值，可以确定这些体系的计算经空间质子核磁共振屏蔽增量表面。在每个芳香环的中心上方观察到屏蔽，但每个环中心上方计算出的屏蔽大小取决于稠合苯环的数量。每个环中心上方计算出的屏蔽增量与其他芳香性程度的度量相关，包括几何、能量和磁性测量。
