|本期目录/Table of Contents|

[1]居威材,陶亚秋,沈晓冬,等.间硝基苯甲酸/8-羟基喹啉(1/1)共晶体结构解析与Rietveld精修[J].南京工业大学学报(自然科学版),2017,39(03):126-131.[doi:10.3969/j.issn.1671-7627.2017.03.022]
 JU Weicai,TAO Yaqiu,SHEN Xiaodong,et al.Structure analysis and Rietveld refinement of a cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2017,39(03):126-131.[doi:10.3969/j.issn.1671-7627.2017.03.022]
点击复制

间硝基苯甲酸/8-羟基喹啉(1/1)共晶体结构解析与Rietveld精修()
分享到:

《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
39
期数:
2017年03期
页码:
126-131
栏目:
出版日期:
2017-05-20

文章信息/Info

Title:
Structure analysis and Rietveld refinement of a cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)
文章编号:
1671-7627(2017)03-0126-06
作者:
居威材陶亚秋沈晓冬潘志刚
南京工业大学 材料科学与工程学院,江苏 南京 210009
Author(s):
JU WeicaiTAO YaqiuSHEN XiaodongPAN Zhigang
College of Materials Science and Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
共晶体 粉末X线衍射 Rietveld 精修 质子转移 氢键
Keywords:
cocrystal powder X-ray diffraction Rietveld refinement proton transfer hydrogen bonding
分类号:
O722+.4;O723+.1
DOI:
10.3969/j.issn.1671-7627.2017.03.022
文献标志码:
A
摘要:
通过溶液冷却结晶法制备出间硝基苯甲酸/8-羟基喹啉(1/1)共晶体。利用粉末X线衍射技术及傅里叶红外光谱技术采集该共晶体的粉末衍射数据及红外光谱数据。对该共晶体粉末衍射数据进行指标化及晶体结构解析,并参照红外分析结果对该共晶体的晶体结构进行了Rietveld精修,最终测定了间硝基苯甲酸/8-羟基喹啉(1/1)共晶体的晶体结构。该共晶体的一个不对称单元中包含一个间硝基苯甲酸分子(去质子化的)和一个8-羟基喹啉分子(质子化的)。8-羟基喹啉上的酚羟基和芳香N原子与间硝基苯甲酸上的羧基通过O—H…O氢键、N—H…O氢键形成二聚体,沿b轴方向相互平行的二聚体之间存在着π…π堆砌作用。
Abstract:
An organic cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)was obtained through crystallization.Powder X-ray diffraction data and infrared spectroscopy data were collected and the indexing and crystallographic structural analyses of the cocrystal were carried out followed by Rietveld refinement.Proton transfer from m-nitrobenzoic acid to 8-hydroxyquinoline was revealed via fourier transform infrared spectroscopy.The asymmetric unit of the crystal structure had one deprotonated m-nitrobenzoic acid and one protonized 8-hydroxyquinoline.The phenol group and the aromatic N atom in 8-hydroxyquinoline were involved in hydrogen bonding with carboxylic group in m-nitrobenzoic acid,resulting in a dimmer of m-nitrobenzoic acid/8-hydroxyquinoline.The π…π stacking interactions between the dimmers along the b-axis were observed.The hydrogen bonding and π…π stacking interactions were analyzed and their role in crystal packing was investigated.

参考文献/References:

[1] LEHN J M.Supramolecular chemistry-scope and perspectives molecules,supermolecules,and molecular devices[J].Angewandte chemie international edition,1988,27(1):89.
[2] STEINER T,DESIRAJU G R.Distinction between the weak hydrogen bond and the van der Waals interaction[J].Chemical communications,1998,8(8):891.
[3] 张云峰,薛慧玲,李红梅,等.基于氢键的超分子自组装研究进展[J].信阳师范学院学报,2015,28(3):458.
[4] THIRUMURUGAN R,BABU B,ANITHA K,et al.Investigation on growth,structure and characterization of succinate salt of 8-hydroxyquinoline:an organic NLO crystal[J].Spectrochimica acta part A:molecular and biomolecular spectroscopy,2015,140:44.
[5] TAYI A S,KAESER A,MATSUMOTO M,et al.Supramolecular ferroelectrics[J].Nature chemistry,2015,7(4):281.
[6] HIENDRAWAN S,VERIANSYAH B,WIDJOJOKUSUMO E,et al.Physicochemical and mechanical properties of paracetamol cocrystal with 5-nitroisophthalic acid[J].International journal of pharmaceutics,2016,497(1/2):106.
[7] DING X H,LI Y H,WANG S,et al.Proton-transfer supramolecular salts of D-/L-tartaric acid and 1-(2-pyrimidyl)piperazine[J].Journal of molecular structure,2014,1062:61.
[8] DONG S C,TAO Y Q,SHEN X D,et al.A new polymorph of bis(2-aminopyridinium)fumarate-fumaric acid(1/1)from powder X-ray diffraction[J].Acta crystallographica section C:structural chemistry,2013,69:896.
[9] JIN S W,LU X H,WANG D Q,et al.Crystal and molecular structure of four 1:1 adducts from 2-methylquinoline and different acidic components[J].Journal of molecular structure,2012,1010:17.
[10] HARRIS K D M,TREMAYNE M,KARIUKI B M.Contemporary advances in the use of powder X-ray diffraction for structure determination[J].Angewandte chemie international edition,2001,40(9):1626.
[11] TREMAYNE M.The impact of powder diffraction on the structural characterization of organic crystalline materials[J].Philosophical transactions of the royal society A:mathematical physical & engineering sciences,2004,362:2691.
[12] 董水超,陶亚秋,沈晓冬,等.粉末X线衍射测定间氨基苯甲酸/富马酸(2/1)有机盐晶体结构[J].南京工业大学学报(自然科学版),2014,36(2):83.
[13] ACCELRYS.Materials studio[CP].San Diego:Accelrys Inc,2011.
[14] LARSON A C,DREELE R B V.General structure analysis system(GSAS)[R].Los Alamos:Los Alamos National Laboratory,2004,86.
[15] BALLABH A.Hydrogen bonded supramolecular network in organic salts:crystal structures of acid:base salts of dicarboxylic acids and amines[J].Crystengcomm,2002,4:135.

备注/Memo

备注/Memo:
收稿日期:2016-01-29
基金项目:长江学者和创新团队发展计划(IRT1146); 江苏高校优势学科建设工程
作者简介:居威材(1990—),男,江苏徐州人,硕士,主要研究方向为粉末X线衍射技术; 潘志刚(联系人),副研究员,E-mail:panzhigang@njtech.edu.cn.
引用本文:居威材,陶亚秋,沈晓冬,等.间硝基苯甲酸/8-羟基喹啉(1/1)共晶体结构解析与Rietveld精修[J].南京工业大学学报(自然科学版),2017,39(3):126-131..
更新日期/Last Update: 2017-05-31