Structural features of monohydrated 2-(4-fluorophenyl)ethylamine: a combined spectroscopic and computational study.
Structural features of monohydrated 2-(4-fluorophenyl)ethylamine: a combined spectroscopic and computational study.
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一水合 2-(4-氟苯基)乙胺的结构特征：光谱和计算相结合的研究。
DOI：
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
I. Bar
中科院分区：
文献类型：
--
作者：
A. Shachar;Nitzan Mayorkas;I. Bar
通过 4-FPEA 照片碎片的电离损失刺激拉曼光谱和母体的密度泛函计算，研究了喷射冷却的单水合 2-(4-氟苯基)乙胺 (4-FPEA-H2O) 簇。在 M06-2X/6-311++G(d,p) 理论水平上，将光碎片的测量光谱与计算的 4-FPEA-H2O 簇不同构象异构体的缩放谐波拉曼光谱进行比较，可以确定最适合实验光谱的计算光谱。它们之间的相关性得到了团簇稳定性的进一步支持，正如基电子态下可能的不同团簇的完全优化几何形状的计算能量所揭示的那样。相应的结构由水分子组成，该水分子与 4-FPEA 最稳定的稀疏构象异构体中折叠的乙氨基侧链的氮孤对电子键合。还通过分子中的原子和非共价相互作用分析测试了氢键和其他键合和非键合相互作用的存在。前一种方法没有显示出电子密度的临界点，而后者则揭示了密度梯度减小的区域拓扑，表明了氢键和其他吸引和排斥相互作用的形成。 4-FPEA 的一水合提供了对分子内和分子间相互作用的深入了解，这些相互作用在稳定簇中发挥着作用。
A jet-cooled singly hydrated 2-(4-fluorophenyl)ethylamine (4-FPEA-H2O) cluster has been studied by ionization-loss stimulated Raman spectroscopy of the 4-FPEA photofragment and density functional calculations of the parent. Comparison of the measured spectrum of the photofragment to computed scaled harmonic Raman spectra of different conformers of the 4-FPEA-H2O cluster, at the M06-2X/6-311++G(d,p) level of theory, allowed determination of the calculated spectrum that best fits the experimental one. The correlation between them was further supported by the stability of the cluster, as revealed from the calculated energies of the fully optimized geometries of the possible different clusters in the ground electronic state. The corresponding structure consists of a water molecule, which is hydrogen-bonded to the nitrogen lone pair of the folded ethylamino side chain in the most stable gauche conformer of 4-FPEA. The presence of the hydrogen bond and other bonding and non-bonding interactions was also tested by atoms in molecules and noncovalent interaction analyses. The former approach showed no critical points in electron density, while the latter revealed regional topologies of reduced density gradients, indicating the formation of this hydrogen-bond and other attractive and repulsive interactions. The monohydration of 4-FPEA provides an insight into the intra- and inter-molecular interactions that play a role in stabilizing the cluster.
影响因子：
5.5
作者：
Contreras-Garcia, Julia;Johnson, Erin R.;Keinan, Shahar;Chaudret, Robin;Piquemal, Jean-Philip;Beratan, David N.;Yang, Weitao
通讯作者：
Yang, Weitao
影响因子：
15
作者：
Johnson ER;Keinan S;Mori-Sánchez P;Contreras-García J;Cohen AJ;Yang W
通讯作者：
Yang W