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激光光谱学和理论方法研究功能分子的结构和封装基序。

Structures and encapsulation motifs of functional molecules probed by laser spectroscopic and theoretical methods.

机构信息

Department of Chemistry, Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-hiroshima, 739-8526, Japan.

出版信息

Sensors (Basel). 2010;10(4):3519-48. doi: 10.3390/s100403519. Epub 2010 Apr 8.

DOI:10.3390/s100403519
PMID:22319310
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3274231/
Abstract

We report laser spectroscopic and computational studies of host/guest hydration interactions between functional molecules (hosts) and water (guest) in supersonic jets. The examined hosts include dibenzo-18-crown-6-ether (DB18C6), benzo-18-crown-6-ether (B18C6) and calix[4]arene (C4A). The gaseous complexes between the functional molecular hosts and water are generated under jet-cooled conditions. Various laser spectroscopic methods are applied for these species: the electronic spectra are observed by laser-induced fluorescence (LIF), mass-selected resonance enhanced multiphoton ionization (REMPI) and ultraviolet-ultraviolet hole-burning (UV-UV HB) spectroscopy, whereas the vibrational spectra for each individual species are observed by infrared-ultraviolet double resonance (IR-UV DR) spectroscopy. The obained results are analyzed by first principles electronic structure calculations. We discuss the conformations of the host molecules, the structures of the complexes, and key interactions forming the specific complexes.

摘要

我们报道了在超音速射流中功能分子（主体）与水（客体）之间的主体/客体水合相互作用的激光光谱和计算研究。所研究的主体包括二苯并-18-冠-6-醚（DB18C6）、苯并-18-冠-6-醚（B18C6）和杯[4]芳烃（C4A）。在喷射冷却条件下，在气态复合物之间产生了功能分子主体和水之间的气态复合物。应用了各种激光光谱方法来研究这些物种：通过激光诱导荧光（LIF）、质量选择共振增强多光子电离（REMPI）和紫外-紫外空穴烧蚀（UV-UV HB）光谱观察电子光谱，而通过红外-紫外双共振（IR-UV DR）光谱观察每个物种的振动光谱。通过第一性原理电子结构计算对获得的结果进行了分析。我们讨论了主体分子的构象、配合物的结构以及形成特定配合物的关键相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/8447bba3f550/sensors-10-03519f19.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/1fc734171fa7/sensors-10-03519f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/d88cd5fd78bd/sensors-10-03519f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/c15e6db0daab/sensors-10-03519f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/24cd0e15a57f/sensors-10-03519f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/0dc236dc509d/sensors-10-03519f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/c09a761d42a9/sensors-10-03519f15.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/1cb3c5905a19/sensors-10-03519f16.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/332ce272b8ac/sensors-10-03519f17.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/a97a366b2fd2/sensors-10-03519f18.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/8447bba3f550/sensors-10-03519f19.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/1fc734171fa7/sensors-10-03519f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/d88cd5fd78bd/sensors-10-03519f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/c15e6db0daab/sensors-10-03519f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/24cd0e15a57f/sensors-10-03519f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/0dc236dc509d/sensors-10-03519f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/c09a761d42a9/sensors-10-03519f15.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/1cb3c5905a19/sensors-10-03519f16.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/332ce272b8ac/sensors-10-03519f17.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/a97a366b2fd2/sensors-10-03519f18.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b8e5/3274231/8447bba3f550/sensors-10-03519f19.jpg

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本文引用的文献

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Encapsulation of Ar(n) complexes by calix[4]arene: endo- vs. exo-complexes.冠醚对穴醚[4]芳烃包裹的 Ar(n) 配合物：内配合物与外配合物。
Phys Chem Chem Phys. 2010 May 14;12(18):4569-79. doi: 10.1039/b927441c. Epub 2010 Mar 22.
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Infrared spectroscopy of ionophore-model systems: hydrated alkali metal ion 18-crown-6 ether complexes.离子载体模型体系的红外光谱：水合碱金属离子 18-冠-6 醚配合物。
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Water-mediated conformer optimization in benzo-18-crown-6-ether/water system.
水介导的苯并-18-冠-6-醚/水体系中的构象优化。
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