A new pseudopolymorph of diphenic acid and 4,4′-bipyridine co-crystal: Structural and theoretical study

被引：7

作者：

Soleimannejad, Janet ^{[1
]}

Nazarnia, Esfandiar ^{[2
]}

Stoeckli-Evans, Helen ^{[3
]}

机构：

[1] Univ Tehran, Coll Sci, Sch Chem, Tehran, Iran

[2] Univ Ilam, Fac Sci, Dept Chem, Ilam, Iran

[3] Univ Neuchatel, Inst Phys, CH-2000 Neuchatel, Switzerland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1076卷

关键词：

Cocrystal; Pseudopolymorph; Hydrogen bonding; Supramolecular synthon; DFT calculation; AIM analysis; SOLUBILITY; BOND;

D O I：

10.1016/j.molstruc.2014.08.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new pseudopolymorph (B; tetragonal, I4(1)/acd) of the cocrystal biphenyl-2,2'-dicarboxylic acid (diphenic acid) and 4,4'-bipyridine was synthesized. Its solid-state structure and supramolecular synthons responsible for extending the supramolecular network have been compared with those of the previously reported polymorph (A; triclinic, P (1) over bar). DFT calculations at the B3LYP/6-311G++ (2d,2p) level have been performed. Energies of the intermolecular hydrogen bonds in the crystal structure were calculated and their electronic aspects were investigated by NBO and AIM analysis. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：620 / 628

页数：9

共 32 条

[1] Crystal engineering of the composition of pharmaceutical phases.: Do pharmaceutical co-crystals represent a new path to improved medicines? [J].