NDLI: The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol

Please wait, while we are loading the content...

The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol

Content Provider	Royal Society of Chemistry (RSC)
Author	Beyer, Theresa Price, Sarah L.
Copyright Year	2000
Abstract	Fourteen experimental crystal structure determinations of paracetamol, covering two polymorphic forms and a range of temperatures, show the usual minor variations in the molecular structure, which reflect the limitations of X-ray crystallography and dynamical motion of the methyl group. Minima in the intermolecular lattice energy have been found starting from these experimental structures, keeping the molecular structure rigid and using the same distributed multipole-based model intermolecular potential in all calculations. These have been compared and contrasted with the lattice energy minima obtained using an ab initio optimised molecular model. Genuine crystal structure prediction requires the use of non-crystallographic molecular models, and so in this study we illustrate the accuracy that could be achieved in such a prediction study. The small variations in the experimental molecular structure produce variations of a few percent in the cell lengths and a few kJ mol?1 of the lattice energy in the rigid molecule crystal structure minima. This produces considerable uncertainty in the calculated energy difference between the polymorphs. The structural and lattice energy differences between the experimental crystal structures and the corresponding lattice energy minima vary sufficiently with temperature and determination to show that the uncertainties in the molecular structure and neglect of temperature dominate this difference (of around 3% in the cell lengths). Thus, this study suggests that the level of significance for refining model potentials by comparing lattice energy minima and experimental crystal structures is a few % in the cell lengths. This is comparable with previous estimates based on the thermal expansion of this type of organic crystal structure between 0 K and room temperature
Starting Page	183
Ending Page	190
Page Count	8
File Format	HTM / HTML PDF
ISSN	14668033
Volume Number	2
Issue Number	34
Journal	CrystEngComm
DOI	10.1039/b006604o
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	X-ray crystallography Thermal expansion Paracetamol Methyl group Crystal structure prediction Granulocyte Molecular dynamics Lattice energy Ab initio quantum chemistry methods
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Materials Science

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Ab initio prediction of the polymorphic structures of pyrazinamide: A validation study

Ca- and Sr-tetrafluoroisophthalates: mechanochemical synthesis, characterization, and ab initio structure determination

Which organic crystal structures are predictable by lattice energy minimisation?

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics

The annular tautomerism of lithium 1,2,3-triazolate

Crystal structure determination of C₃Cl+3AlCl–4 and ab initio studies of the structure and vibrational spectrum of the trichlorocyclopropenium cation

Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics

Thermal expansion of hot isostatically pressed hydroxyapatite

The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol

Similar Documents

Ab initio prediction of the polymorphic structures of pyrazinamide: A validation study

Ca- and Sr-tetrafluoroisophthalates: mechanochemical synthesis, characterization, and ab initio structure determination

Which organic crystal structures are predictable by lattice energy minimisation?

Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals

Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics

The annular tautomerism of lithium 1,2,3-triazolate

Crystal structure determination of C3Cl+3AlCl–4 and ab initio studies of the structure and vibrational spectrum of the trichlorocyclopropenium cation

Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics

Thermal expansion of hot isostatically pressed hydroxyapatite

The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol

Crystal structure determination of C₃Cl+3AlCl–4 and ab initio studies of the structure and vibrational spectrum of the trichlorocyclopropenium cation