《TABLE V The rs,r0 and the re-structure(CAM-B3LYP-D3BJ/aug-cc-pVTZ)of the three EAs.》

《TABLE V The rs,r0 and the re-structure(CAM-B3LYP-D3BJ/aug-cc-pVTZ)of the three EAs.》   提示：宽带有限、当前游客访问压缩模式
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《乙基苯胺的转动光谱及分子结构（英文）》


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The rsC-N bond gets longer with the ethyl group moving from ortho-to meta-and para-position，meanwhile the C7 atom is not completely in the plane of benzene ring with the dihedral angle∠（C7-Plen）about 178?，while the ethyl groups dihedral angles[∠（CβCαC7C8）]is trending to be perpendicular to benzene ring（from 75.6?to 91.3?）.The striking differences of 2-EA，compared to the other EAs，can be explained by intramolecular hydrogen bond interaction between N and C-H，as indicated from the independent gradient model（IGManaysis[42]presenting in an no-covalent interaction(NCI）plot，which is graphically reported in FIG.4.The 3D isosurface between the amino and ethyl fragments in all EAs can be identified and quantified from the absolute net electron density gradient attenuation.Two small and sharp spikes（in red），only presenting in the gradient analytical plot of 2-EA，denote the hydrogen bond intramolecular interaction between the amino and ethyl group.

图表编号XD00133664400    严禁用于非法目的
绘制时间2020.02.27
作者汪娟、Sven Herbers、Philipp Buschmann、Kevin Lengsfeld、Jens-Uwe Grabow、冯刚、勾茜
绘制单位重庆大学化学化工学院、德国汉诺威莱布尼兹大学物理化学与电化学研究所、德国汉诺威莱布尼兹大学物理化学与电化学研究所、德国汉诺威莱布尼兹大学物理化学与电化学研究所、德国汉诺威莱布尼兹大学物理化学与电化学研究所、德国汉诺威莱布尼兹大学物理化学与电化学研究所、重庆大学化学化工学院、重庆大学化学化工学院
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