An experimental and theoretical charge density study of theophylline and malonic acid cocrystallization-Reference-Cited by-同舟云学术

An experimental and theoretical charge density study of theophylline and malonic acid cocrystallization

Published:2022 Issue:25 Volume:12 Page:15670-15684
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Hawkins Bryson A.¹^ORCID,Du Jonathan J.¹^ORCID,Lai Felcia¹,Stanton Stephen A.¹,Williams Peter A.¹²,Groundwater Paul W.¹^ORCID,Platts James A.³^ORCID,Overgaard Jacob⁴^ORCID,Hibbs David E.¹^ORCID

Affiliation:

1. Sydney Pharmacy School, Faculty of Medicine and Health, The University of Sydney, NSW 2006, Australia

2. School of Science and Health, Western Sydney University, Locked Bag 1797, Penrith, NSW 27513, Australia

3. School of Chemistry, Cardiff University, Cardiff, CF10 3AT, UK

4. Department of Chemistry and Centre for Integrated Materials Research (iMAT), Aarhus University, Langelandsgade 140, Aarhus C, DK-8000, Denmark

Abstract

In this study, the 1:1 cocrystal of theophylline and malonic acid originally engineered by Trask undergoes charge density analysis to rationalise the chemical change process seen throughout crystallisation.

Funder

Danmarks Grundforskningsfond

University of Sydney

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D1RA08389A

Reference62 articles.

1. Encoding and decoding hydrogen-bond patterns of organic compounds

2. Supramolecular Synthons in Crystal Engineering—A New Organic Synthesis