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有机化学
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有机化学 ›› 1991, Vol. 11 ›› Issue (4): 410-415. 上一篇    下一篇

研究论文

双-(取代)硼酸)-2-(取代)-8-羟基喹啉酯的结构研究

刘小兰;张欣;缪方明;张绍辉;林凯;张国敏;韩玉真;徐筱杰   

  1. 天津师范大学化学系;武汉大学化学系;北京大学物理化学研究所
  • 发布日期:1991-08-25

Structure studies of Bis(substituted)-2-(substituted)-8-hydroxyquinolines

LIU XIAOLAN;ZHANG XIN;MIAO FANGMING;ZHANG SHAOHUI;LIN KAI;ZHANG GUOMIN;HAN YUZHEN;XU XIAOJIE   

  • Published:1991-08-25

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本文测定和计算了双-(取代)硼酸-2-(取代)-8-羟基喹啉酯的结构研究。

关键词: 计算, 硼酸酯, 晶体结构, 量子化学, 羟基喹啉类, 电子结构

Bis(p-methoxyphenyl)-2-methyl-8-hydroxyquinoline borolactone (I) is orthorhombic, space group Pbca, with a 1.1741(5), b 1.6104(3), and c 2.1066(5) nm; Z = 8, R = 0.043. Bis(p-methoxyphenyl)-8-hydroxyquinoline borolactone (II) is monoclinic, space group P21/a, and a 1.0008(1), b 1.3956(2), c 1.3617(3)nm, and b 100.15(1)? Z = 4, R = 0.089. The structures of the 2 compounds were solved by direct method. The atoms of B, C(39), C(37), N and O(3) form a chelate ring with coordinated bond between B and N atoms. Dihedral angle between two benzenes is 57.8?for I and 95.7?for II. The bond order and charge d. from quantum chem. calculation indicate the covalent nature of the bonds involving B atom. Atomic coordinates are given.

Key words: CRYSTAL STRUCTURE, CALCULATION, QUANTUM CHEMISTRY, BORIC ACID ESTERS, HYDROXY QUINOLINES, ELECTRONIC STRUCTURE

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