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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Crystal Structure, Matrix-Isolation FTIR, and UV-Induced Conformational Isomerization of 3-Quinolinecarboxaldehyde
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Crystal Structure, Matrix-Isolation FTIR, and UV-Induced Conformational Isomerization of 3-Quinolinecarboxaldehyde

机译：3-喹啉甲醛的晶体结构，基体分离FTIR和UV诱导的构象异构化

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摘要

The crystal structure of 3-quinolinecarboxaldehyde (3QC) has been solved, and the compound has been shown to crystallize in the space group P2_1/c (monoclinic) with a = 6.306(4), b = 18.551(11), c = 6.999(4) ?, β = 106.111(13)°, and Z = 4. The crystals were found to exhibit pseudomerohedral twinning with a twin law corresponding to a two-fold rotation around the monoclinic (100) reciprocal lattice axis (or [4 0 1] in direct space). Individual molecules adopt the syn conformation in the crystal, with the oxygen atom of the aldehyde substituent directed toward the same side of the ring nitrogen atom. In the gas phase, the compound exists in two nearly isoenergetic conformers (syn and anti), which could be successfully trapped in solid argon at 10 K, and their infrared spectra are registered and interpreted. Upon in situ irradiation of matrixisolated 3QC with UV light (λ > 315 nm), significant reduction of the population of the less stable anti conformer was observed, while that of the conformational ground state (syn conformer) increased, indicating occurrence of the anti → syn isomerization. Upon irradiation at higher energy (λ > 235 nm), the syn → anti reverse photoreaction was observed. Interpretation of the structural, spectroscopic, and photochemical experimental data received support from quantum chemical theoretical results obtained at both DFT/B3LYP (including TD-DFT investigation of excited states) and MP2 levels, using the 6-311++G(d,p) basis set.
机译：解决了3-喹啉甲醛（3QC）的晶体结构，并证明该化合物在空间组P2_1 / c（单斜晶）中结晶，a = 6.306（4），b = 18.551（11），c = 6.999 （4）β，β= 106.111（13）°，Z =4。发现该晶体表现出假单面孪晶，孪晶定律对应于围绕单斜晶（100）倒向晶格轴旋转两倍（或[4 0 1]）。单个分子在晶体中采用顺式构象，醛取代基的氧原子指向环氮原子的同一侧。在气相中，该化合物存在于两个几乎等能量的构象异构体（顺式和反式）中，可以成功地将其捕获在10 K的固态氩中，并记录和解释其红外光谱。在用紫外线（λ> 315 nm）对基质分离的3QC进行原位照射后，观察到稳定性较差的反构象异构体的种群显着减少，而构象基态（同构构象异构体）的种群显着增加，表明出现了抗→顺式异构化。在较高能量下（λ> 235 nm）照射后，观察到syn→抗逆光反应。结构，光谱和光化学实验数据的解释得到了使用6-311 ++ G（d，p）在DFT / B3LYP（包括TD-DFT激发态研究）和MP2水平下获得的量子化学理论结果的支持。 ）基础集。

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