取代硝基苯晶体中的氢键

HYDROGEN BONDING IN THE CRYSTALS OF SUBSTITUTED NITROBENZENES

根据79个取代硝基苯的晶体结构资料,研究了其中存在的氢键的几何特点。在硝基邻位上存在的氢键给体如胺基,酚基时,总与硝基形成分子内氢键。分子内氢键所形成的氢键环与苯环接近共面,环所涉及的键长有微小的然而是有规律的变化,参与分子内氢键的给体一般不再参与分子内氢键,分子间氢键的形式对晶体的对称性有重要影响。

Based on the crystal structure data of 79 substituted nitrobenzenes, geometrical characteristics of hydrogen bonding were studied. Donors such as amine and phenolic groups,when positioned ortho to a nitro group,are always involved in intramolecular hydrogen bonding. The intramolecular hydrogen bonding ring is nearly coplanar with the benzene ring. There is a small but regular change in the bond lengths in the ring. The donors, having involved in intramolecular hydrogen bonding,do not take part in intermolecular hydrogen bonding. The intermolecular hydrogen bonding patterns play an important role in the crystal symmetry.