Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape-Reference-Cited by-同舟云学术

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

Published:2014 Issue:8 Volume:5 Page:3173-3182
ISSN:2041-6520
Container-title:Chem. Sci.
language:en
Short-container-title:Chem. Sci.

Author:

Thompson Hugh P. G.¹²³,Day Graeme M.⁴⁵⁶

Affiliation:

1. Department of Chemistry

2. University of Cambridge

3. Cambridge CB2 1EW, UK

4. School of Chemistry

5. University of Southampton

6. Southampton, UK

Abstract

Flexible organic molecules often do not adopt their lowest energy conformer in crystal structures. We find that there is a preference for molecules to crystallise with high surface area conformers.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/SC/C4SC01132E

Reference38 articles.

1. A third blind test of crystal structure prediction

2. Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

3. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

4. Current approaches to predicting molecular organic crystal structures

5. Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals

Cited by 149 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Guest-Induced Conformational Transformations in Tiara[5]arene Crystals: A Pathway for Molecular Sieving;JACS Au;2024-07-09

2. Regioselective Fluorohydrin Synthesis from Allylsilanes and Evidence for a Silicon–Fluorine Gauche Effect;The Journal of Organic Chemistry;2024-03-08

3. Exploring the High-Pressure Polymorphs of Flexible Molecules by Crystal Structure Prediction: A Case of 1,3,5-Trinitro-1,3,5-Triazinane;Crystal Growth & Design;2023-12-11

4. 300-fold higher neuro- and immunotoxicity from low-redox transformation of carbamazepine;Toxicology Reports;2023-12

5. Pushing Technique Boundaries to Probe Conformational Polymorphism;Crystal Growth & Design;2023-08-30