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先进的化学:2019迷人boron-nitrogen-containing heteroaromatic化合物:电子结构分析-安娜Chrostowska

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heteroaromatic化合物含有硼(B)、氮(N)是一个家庭的杂环化合物等电子和同构的家族传统有机同系物等mono-nitrogen含有苯、萘和杂环化合物如吡咯、吲哚和iso。吲哚。发展显著增加了结构多样性和芳香族化合物的潜在效用,但这些B”的性质和反应性芳香杂环化合物还没有被充分研究。紫外线光电子能谱(UV-PES)是一种行之有效的技术,气相分子的电离能。这些实验数据支持的一致性量化计算,提供基本信息的PE乐队的电子结构和连接任何其他技术。硼(B)氮气(N),其中包含heteroaromatic化合物的在我们的研究中,选择专门为这种方法的优势和广泛的适用性。巨大发展organoboranes及相关化合物的化学结构中在过去的两年里大大促成了有机化学合成的最新进展。的化学boron-containing杂环化合物是不同的。包含各种heteroaromatic硼原子化合物,例如borazaromatics,研究,主要是因为他们有趣的物理和化学性质。合成了硼的衍生品,和评估潜在的用于癌症的治疗。 In some cases, various boron reagents with heterocycles of the reaction intermediates as their derivatives. Boron nitride is a thermally and chemically resistant refractory compound of boron and nitrogen with the chemical formula BN. It is a similar structure of a carbon network with various isoelectronic crystal forms. The hexagonal shape corresponding to graphite is the most stable and softest of the bn polymorphs, and is therefore used as a lubricant and additive to cosmetic products. The diamond-like cubic variety (sphalerite structure) is called c-BN; It is softer than diamond, but its thermal and chemical stability is higher. The BN wurtzite of the rare modification is similar to the lonsdaleite but slightly softer than the cubic shape. Due to their excellent thermal and chemical stability, boron nitride ceramics are traditionally used as high temperature equipment pieces. Boron nitride has potential use in nanotechnology. Heterocyclic compounds can be usefully classified according to their electronic structure. Saturated heterocycles behave like acyclic derivatives. Thus, piperidine and tetrahydrofuran are conventional amines and ethers, with modified steric profiles. Consequently, the study of heterocyclic chemistry focuses on unsaturated derivatives in particular, and the implications of the preponderance of work and applications in unconstrained 5 and 6-membered cycles. Included are pyridine, thiophene, pyrrole and furan. Another large class of heterocycles refers to those fused to benzene nuclei. For example, the fused benzene analogs of pyridine, thiophene, pyrrole and furan are related to quinoline, benzothiophene, indole and benzofuran. The Fusion's two benzene rings give rise to a third large family of compounds. The heterocycles analogues mentioned above are compounds of this third family: acridine, dibenzothiophene, carbazole and dibenzofuran, rewardment. Unsaturated rings can be classified according to the union of the heteroatom with the conjugated pi system. The electronic structure calculations did not start with the so-called "ab initio" calculations. The Underlying Findings date back to the 1930s with an understanding of the quantum nature of bonding in solids, Hartree and Fock approximations and Bloch's theorem. Semi-empirical electronic structure calculations using nuclear materials, for example, close bond calculations. These value calculations should not be overlooked. However, in what follows, we focus on the "ab initio" calculations, ie the functional density theory (DFT).

安娜Chrostowska

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