Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage-Reference-Cited by-同舟云学术

Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage

Published:2018 Issue: Volume:211 Page:383-399
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

McMahon David P.¹²³⁴,Stephenson Andrew⁵⁶⁷⁴,Chong Samantha Y.⁵⁶⁷⁴^ORCID,Little Marc A.⁵⁶⁷⁴^ORCID,Jones James T. A.⁵⁶⁷⁴,Cooper Andrew I.⁵⁶⁷⁴^ORCID,Day Graeme M.¹²³⁴^ORCID

Affiliation:

1. Computational Systems Chemistry

2. School of Chemistry

3. University of Southampton

4. UK

5. Department of Chemistry and Materials Innovation Factory

6. University of Liverpool

7. Liverpool L69 7ZD

Abstract

A computational approach has been developed to assess the effect of solvent stabilisation on the predicted crystal structures of a porous organic cage.

Funder

Engineering and Physical Sciences Research Council

FP7 Ideas: European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00031J

Reference43 articles.

1. Current approaches to predicting molecular organic crystal structures

2. Predicting crystal structures of organic compounds