Halogen bonding synthon crossover in conformational polymorphism

被引：25

作者：

Khavasi, Hamid Reza ^{[1
]}

Tehrani, Alireza Azhdari ^{[1
]}

机构：

[1] Shahid Beheshti Univ, Fac Chem, GC, Tehran 1983963113, Iran

来源：

CRYSTENGCOMM | 2013年 / 15卷 / 29期

关键词：

REGULAR 2-COMPONENT HAMILTONIANS; DENSITY-FUNCTIONAL THEORY; INTERMOLECULAR INTERACTIONS; SUPRAMOLECULAR CHEMISTRY; CONCOMITANT POLYMORPHS; MOLECULAR-STRUCTURES; PI STACKING; AB-INITIO; COORDINATION; HYDROGEN;

D O I：

10.1039/c3ce40600h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Two concomitant conformational polymorphs of N-(3-bromophenyl)-2-pyrazinecarboxamide have been discovered and characterized. The synthon crossover between Br center dot center dot center dot Br and Br center dot center dot center dot N "halogen bonding" on the formation of these polymorphs has been investigated by Hirshfeld surface analysis, halogen bonding interaction energy, lattice energy calculations and calorimetric analysis. From our results, it can be seen that different halogen bonding synthons, along with other intermolecular interactions, namely hydrogen bonding and pi-pi stacking interactions, result in the formation of different conformational polymorphs.

引用

页码：5813 / 5820

页数：8

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