Two conformers observed and characterized in isobutylbenzene.
Two conformers observed and characterized in isobutylbenzene.
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在异丁基苯中观察到并表征了两种构象异构体。
DOI：
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发表时间：
2010
影响因子：
2.9
通讯作者：
H. Michels
中科院分区：
文献类型：
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作者：
G. Churchill;R. Hassey;Karissa Utzat;J. Fournier;R. Bohn;H. Michels
异丁基苯（2-甲基-1-苯基丙烷）的微波光谱揭示了两种构象的存在，其特征在于它们的微波光谱和量子化学计算。更稳定的构象异构体具有C（苯基）-C（1）-C（2）-H链的交错构型，在苯基和具有C（1）对称性的C（苯基）-C（1）-C（2）平面之间具有约80度的二面角。较不稳定的构象异构体具有对称平面C（s），具有C（苯基）-C（1）-C（2）-H链的反构型，苯基与C（苯基）-C（1）-C（2）平面之间的二面角为90度。C（1）类的转动常数分别为3070.9273（4）MHz、736.01980（6）MHz和680.92889（6）MHz，C（s）类的转动常数分别为2500.780（8）MHz、885.72743（10）MHz和770.42036（10）MHz。量子化学计算与这些结构一致，并预测这两种构象之间的相对能量为0.4千卡/摩尔。
The microwave spectrum of isobutylbenzene (2-methyl-1-phenylpropane) reveals the presence of two conformers that are characterized by their microwave spectra and by quantum chemical calculations. The more stable conformer has a gauche configuration of the C(phenyl)-C(1)-C(2)-H chain coupled with a approximately 80 degrees dihedral angle between the phenyl group and the C(phenyl)-C(1)-C(2) plane with C(1) symmetry. The less stable conformer has a plane of symmetry, C(s), with an anti configuration of the C(phenyl)-C(1)-C(2)-H chain coupled with a 90 degrees dihedral angle between the phenyl group and the C(phenyl)-C(1)-C(2) plane. The rotational constant values are 3070.9273(4) MHz, 736.01980(6) MHz, and 680.92889(6) MHz for the C(1) species and 2500.780(8) MHz, 885.72743(10) MHz, and 770.42036(10) MHz for the C(s) species. Quantum chemical calculations are in agreement with these structures and predict a relative energy between those two conformers of 0.4 kcal/mol.