Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.
Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.
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4,7-二溴-5,6-二硝基-2,1,3-苯并噻二唑中的卤素键和硫族键。
DOI：
10.1021/acs.jpcb.5b03533
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
T. Row
中科院分区：
文献类型：
--
作者：
M. Pavan;A. Jana;S. Natarajan;T. Row
有机固体4，7-dibromo-5，6-dinitro-2，1，3-benzothiadiazole，被设计为一个说明性的例子，从电荷密度特征的角度定量评估卤键和硫键的相对优点。该化合物表现出两个多态修饰，一个在非中心对称空间群中结晶(Z‘=1)，另一个在中心对称空间群中结晶，其中两个分子在不对称单元中(Z’=2)。基于QTAIM的拓扑分析清楚地显示出硫键相对于卤键的优势，同时也表明与硫键相比，卤键更具方向性。在没有强氢键和弱氢键以及堆积相互作用的情况下计算的结合能表明了与多晶型相关的稳定性。
An organic solid, 4,7-dibromo-5,6-dinitro-2,1,3-benzothiadiazole, has been designed to serve as an illustrative example to quantitatively evaluate the relative merits of halogen and chalcogen bonding in terms of charge density features. The compound displays two polymorphic modifications, one crystallizing in a non-centrosymmetric space group (Z' = 1) and the other in a centrosymmetric space group with two molecules in the asymmetric unit (Z' = 2). Topological analysis based on QTAIM clearly brings out the dominance of the chalcogen bond over the halogen bond along with an indication that halogen bonds are more directional compared to chalcogen bonds. The cohesive energies calculated with the absence of both strong and weak hydrogen bonds as well as stacking interaction are indicative of the stabilities associated with the polymorphic forms.