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Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 3-Cyclopentene-1-amine.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-06-24 , DOI: 10.1021/acs.jpca.0c04558 Esther J Ocola 1 , Jaan Laane 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-06-24 , DOI: 10.1021/acs.jpca.0c04558 Esther J Ocola 1 , Jaan Laane 1
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The infrared and Raman spectra of 3-cyclopentene-1-amine (3CPAM) have been recorded and analyzed, and the experimental investigations have been complemented by theoretical calculations. Ab initio coupled cluster theory with single and double excitations (CCSD) was used with the cc-pVTZ (triple-ζ) basis set to calculate the conformational energy and geometrical parameters for each of the six conformers of this molecule. MP2/cc-pVTZ and B3LYP/cc-pVTZ computations were utilized to calculate the vibrational frequencies of the conformers. Both the spectra and theoretical calculations verify the presence of the conformers and show that the conformer at the lowest energy has intramolecular π-type hydrogen bonding involving the NH2 group. The hydrogen bonded conformer is about 2 kJ/mol lower in energy than the other conformers. The potential energy topographical contour map for the ring-puckering and NH2 internal rotation coordinates has been calculated, and this shows how the different conformers can interconvert into each other. The far-infrared spectrum in the 190 to 280 cm–1 region shows several NH2 internal rotation bands for each of the different conformers, and these are consistent with one-dimensional representations for their torsional motions.
中文翻译：
分子内π型氢键与3-环戊烯-1-胺构象的光谱学和理论研究。
记录并分析了3-环戊烯-1-胺（3CPAM）的红外光谱和拉曼光谱，并通过理论计算对实验研究进行了补充。使用具有单激发和双激发（CCSD）的从头算簇理论和cc-pVTZ（triple-ζ）基础集来计算该分子六个构象异构体的构象能和几何参数。使用MP2 / cc-pVTZ和B3LYP / cc-pVTZ计算来计算构象异构体的振动频率。光谱和理论计算均证实了构象异构体的存在，并表明最低能量的构象异构体具有涉及NH 2的分子内π型氢键组。氢键构象异构体的能量比其他构象异构体低约2kJ / mol。已计算出环起皱和NH 2内部旋转坐标的势能形貌轮廓图，这表明了不同的构象异构体如何相互转化。在190至280 cm –1区域的远红外光谱显示了每个不同构象异构体的几个NH 2内部旋转带，这些与它们的扭转运动一维表示是一致的。
更新日期：2020-07-16
中文翻译：
分子内π型氢键与3-环戊烯-1-胺构象的光谱学和理论研究。
记录并分析了3-环戊烯-1-胺（3CPAM）的红外光谱和拉曼光谱，并通过理论计算对实验研究进行了补充。使用具有单激发和双激发（CCSD）的从头算簇理论和cc-pVTZ（triple-ζ）基础集来计算该分子六个构象异构体的构象能和几何参数。使用MP2 / cc-pVTZ和B3LYP / cc-pVTZ计算来计算构象异构体的振动频率。光谱和理论计算均证实了构象异构体的存在，并表明最低能量的构象异构体具有涉及NH 2的分子内π型氢键组。氢键构象异构体的能量比其他构象异构体低约2kJ / mol。已计算出环起皱和NH 2内部旋转坐标的势能形貌轮廓图，这表明了不同的构象异构体如何相互转化。在190至280 cm –1区域的远红外光谱显示了每个不同构象异构体的几个NH 2内部旋转带，这些与它们的扭转运动一维表示是一致的。
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