JILA, NIST, and Department of Chemistry and Biochemistry, University of Colorado at Boulder, Boulder, Colorado 80309, USA.
J Chem Phys. 2012 Sep 14;137(10):104303. doi: 10.1063/1.4750371.
We present infrared spectra of mass-selected C(10)H(8)(-)·(H(2)O)(n)·Ar(m) cluster anions (n = 1-6) obtained by Ar predissociation spectroscopy. The experimental spectra are compared with predicted spectra from density functional theory calculations. The OH groups of the water ligands are involved in H-bonds to other water molecules or to the π system of the naphthalene anion, which accommodates the excess electron. The interactions in the water network are generally found to be more important than those between water molecules and the ion. For 2 ≤ n ≤ 4 the water molecules form single layer water networks on one side of the naphthalene anion, while for n = 5 and 6, cage and multilayer structures become more energetically favorable. For cluster sizes with more than 3 water molecules, multiple conformers are likely to be responsible for the experimental spectra.
我们展示了通过 Ar 预解离光谱获得的质量选择的 C(10)H(8)(-)·(H(2)O)(n)·Ar(m) 团簇阴离子（n = 1-6）的红外光谱。实验光谱与密度泛函理论计算的预测光谱进行了比较。水配体的 OH 基团参与到与其他水分子或萘阴离子的π系统的氢键中，从而容纳多余的电子。发现水分子网络中的相互作用通常比水分子和离子之间的相互作用更为重要。对于 2 ≤ n ≤ 4，水分子在萘阴离子的一侧形成单层水分子网络，而对于 n = 5 和 6，笼状和多层结构变得更具能量优势。对于具有超过 3 个水分子的团簇大小，多个构象可能对实验光谱负责。
