Structure and Dynamics of 9(10H)-Acridone and Its Hydrated Clusters. I. Electronic Spectroscopy
Structure and Dynamics of 9(10H)-Acridone and Its Hydrated Clusters. I. Electronic Spectroscopy
复制标题
9(10H)-吖啶酮及其水合簇的结构和动力学。
DOI：
10.1021/jp001047
复制
发表时间：
2000
影响因子：
2.9
通讯作者：
Y. Ohshima
中科院分区：
文献类型：
--
作者：
Masaaki Mitsui† and;Y. Ohshima
一系列论文（I-III）报道了9（10 H）-吖啶酮（AD）及其水合簇合物的结构和动力学的光谱研究。作为该系列的第一部分，本文描述了它们在370−400 nm区域的最低1（π，π*）电子跃迁，通过基于荧光的激光光谱和质量选择性双色共振增强双光子电离（2C-R2 PI）研究。在荧光激发和紫外-紫外空穴燃烧测量中已经鉴定了13种荧光水合物和单体，并且已经通过2C-R2 PI对相对较小的簇AD-（H2O）n（n = 1 - 6）进行了尺寸分配。大尺寸星系团的起源带显示出更大的红移，会聚在约。2200 cm-1，但变化是非单调的，从n = 2到3显著增加。密度泛函理论（DFT）在B3 LYP/6- 31 G（d，p）水平上的计算预测，CO和N-H键合异构体之间的能量差非常小（仅为1.01 kcal/mol），n = 1和...
A series of papers (I−III) reports spectroscopic investigation on structure and dynamics of 9(10H)-acridone (AD) and its hydrated clusters. As the first part of the series, the present paper describes their lowest 1(π,π*) electronic transition in the 370−400 nm region studied by fluorescence-based laser spectroscopy and mass-selective two-color resonance-enhanced two-photon ionization (2C-R2PI). Thirteen fluorescent hydrates as well as the monomer have been identified in fluorescence-excitation and UV−UV hole-burning measurements, and size assignments for relatively smaller clusters, AD−(H2O)n (n = 1−6), have been conducted by 2C-R2PI. The origin bands for larger-size clusters show larger red shifts converging at ca. 2200 cm-1 but the changes are nonmonotonic, with a substantial increase from n = 2 to 3. Density-functional-theory (DFT) calculations at the B3LYP/6-31G(d,p) level have predicted that the energy difference between the CO and N−H bonded isomers is quite small (only ≈ 1 kcal/mol) for n = 1 and ...