|Table of Contents|

Structure analysis and Rietveld refinement of a cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)(PDF)

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

Issue:
2017年03期
Page:
126-131
Research Field:
Publishing date:

Info

Title:
Structure analysis and Rietveld refinement of a cocrystal of m-nitrobenzoic acid/8-hydroxyquinoline(1/1)
Author(s):
JU WeicaiTAO YaqiuSHEN XiaodongPAN Zhigang
College of Materials Science and Engineering,Nanjing Tech University,Nanjing 210009,China
Keywords:
cocrystal powder X-ray diffraction Rietveld refinement proton transfer hydrogen bonding
PACS:
O722+.4;O723+.1
DOI:
10.3969/j.issn.1671-7627.2017.03.022
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.

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.

Memo

Memo:
-
Last Update: 2017-05-31