scholarly journals Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

CrystEngComm ◽  
2015 ◽  
Vol 17 (12) ◽  
pp. 2504-2516 ◽  
Author(s):  
Doris E. Braun ◽  
Thomas Gelbrich ◽  
Volker Kahlenberg ◽  
Ulrich J. Griesser
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Carbon Tetrachloride ◽  
Structure Prediction ◽  
Experimental Studies ◽  
Close Packing ◽  
Crystal Structure Prediction ◽  
Role Of Solvent

Crystal structure prediction combined with experimental studies unveil the structural and thermodynamic features of three non-solvated forms and a carbon tetrachloride solvate of 4-aminoquinaldine and provide intriguing insights into void structures and the role of solvent inclusion.

scholarly journals The importance of configurational disorder in crystal structure prediction: the case of loratadine

2018 ◽  
Vol 211 ◽  
pp. 209-234 ◽  
Author(s):  
Grahame R. Woollam ◽  
Marcus A. Neumann ◽  
Trixie Wagner ◽  
Roger J. Davey
Keyword(s):  
Crystal Structure ◽  
Relative Stability ◽  
Structure Prediction ◽  
Crystal Structure Prediction

A crystal structure prediction study of loratadine demonstrates the important role of experimentally observed disorder in determining the relative stability of the known monotropically related polymorphs.

Three new polymorphs of 1,8-diacetylpyrene: a material with packing-dependent luminescence properties and a testbed for crystal structure prediction

2021 ◽  
Author(s):  
Daniel Tchoń ◽  
David Bowskill ◽  
Isaac Sugden ◽  
Piotr Piotrowski ◽  
Anna Makal
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Structure Prediction ◽  
Luminescence Properties ◽  
Prediction Methods ◽  
Crystal Structure Prediction

New polymorphs of 1,8-diacetylpyrene (2′′AP) exhibit distinct packing-dependent and pressure-dependent luminescence in the solid state and illustrate the usefulness of crystal structure prediction methods.

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

2010 ◽  
Vol 132 (8) ◽  
pp. 2564-2566 ◽  
Author(s):  
Elodie Salager ◽  
Graeme M. Day ◽  
Robin S. Stein ◽  
Chris J. Pickard ◽  
Bénédicte Elena ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Structure Prediction ◽  
Crystal Structure Prediction ◽  
Solid State Nmr Spectroscopy

scholarly journals Control and prediction of the organic solid state: a challenge to theory and experiment

2018 ◽  
Vol 474 (2217) ◽  
pp. 20180351 ◽  
Author(s):  
Sarah L. Price
Keyword(s):  
Solid State ◽  
Crystal Structures ◽  
Structure Prediction ◽  
Computer Modelling ◽  
Experimental Studies ◽  
Functional Materials ◽  
Crystal Structure Prediction ◽  
Organic Solid ◽  
Kinetic Effects ◽  
Organic Solid State

The ability of theoretical chemists to quantitatively model the weak forces between organic molecules is being exploited to predict their crystal structures and estimate their physical properties. Evolving crystal structure prediction methods are increasingly being used to aid the design of organic functional materials and provide information about thermodynamically plausible polymorphs of speciality organic materials to aid, for example, pharmaceutical development. However, the increasingly sophisticated experimental studies for detecting the range of organic solid-state behaviours provide many challenges for improving quantitative theories that form the basis for the computer modelling. It is challenging to calculate the relative thermodynamic stability of different organic crystal structures, let alone understand the kinetic effects that determine which polymorphs can be observed and are practically important. However, collaborations between experiment and theory are reaching the stage of devising experiments to target the first crystallization of new polymorphs or create novel organic molecular materials.

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