Michelini Lidiane J, Vaz Wesley F, D'Oliveira Giulio D C, Pérez Caridad N, Napolitano Hamilton B
Instituto de Química, Universidade Federal de Goiás, Goiânia, GO, Brazil.
Instituto Federal de Ciência, Educação e Tecnologia Goiano, Iporá, GO, Brazil.
J Mol Model. 2019 Feb 8;25(3):55. doi: 10.1007/s00894-019-3937-3.
The scientific community has shown particular interest in the study of quinolinones-a class of bicyclic organic compounds. An example of these compounds are the 4-quinolinones, considered to be very useful building blocks, since they can adapt their molecular structures with different ligands for applications in various fields such as pharmacy, medicine, physics and engineering. The compounds (E)-3-(benzylidene)-2-(3-nitrophenyl)-2,3-dihydro-1-(phenylsulfonyl)-quinolin-4-(1H)-one (NFQ) and (E)-3-(benzylidene)-2-(4-bromophenyl)-2,3-dihydro-1-(phenylsulfonyl) quinolin-4-(1H)-one (BFQ) were synthesized and characterized by infrared spectroscopy, H and C NMR, and melting point. NFQ crystallized in the orthorhombic Pbca space group while BFQ appears in the monoclinic P2/n space group. X-ray diffraction was used to evaluate their crystallographic structures, and Hirshfeld surface evaluates the intermolecular interactions, supramolecular arrangement and packaging. Theoretical vibrational assignments and calculated electronic properties also demonstrate acceptable agreement between experimental and theoretical results.
科学界对喹啉酮类化合物——一类双环有机化合物的研究表现出了特别的兴趣。这些化合物的一个例子是4-喹啉酮，它们被认为是非常有用的结构单元，因为它们可以与不同的配体适配其分子结构，以应用于制药、医学、物理和工程等各个领域。合成了化合物(E)-3-(亚苄基)-2-(3-硝基苯基)-2,3-二氢-1-(苯磺酰基)-喹啉-4-(1H)-酮(NFQ)和(E)-3-(亚苄基)-2-(4-溴苯基)-2,3-二氢-1-(苯磺酰基)喹啉-4-(1H)-酮(BFQ)，并通过红外光谱、氢和碳核磁共振以及熔点对其进行了表征。NFQ在正交晶系Pbca空间群中结晶，而BFQ出现在单斜晶系P2/n空间群中。利用X射线衍射评估它们的晶体结构，通过Hirshfeld表面评估分子间相互作用、超分子排列和堆积。理论振动归属和计算得到的电子性质也表明实验结果与理论结果之间具有可接受的一致性。
