Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

QR Code

Utilizing Hirshfeld surface calculations, non-covalent interaction (NCI) plots and the calculation of interaction energies in the analysis of molecular packing

The analysis of atom-to-atom and/or residue-to-residue contacts remains a favoured mode of analysing the molecular packing in crystals. In this contribution, additional tools are highlighted as methods for analysis in order to complement the ‘crystallographer’s tool’, PLATON [Spek (2009). Acta Cryst...

Full description

Bibliographic Details
Main Authors:	Tan, Sang Loon , Jotani, Mukesh M., Tiekink, Edward R. T.
Format:	Article
Language:	English
Published:	International Union of Crystallography 2019
Subjects:	QD Chemistry
Online Access:	http://eprints.sunway.edu.my/995/ http://eprints.sunway.edu.my/995/1/Tiekink%20Utilizing%20Hirshfeld%20Acta%20E75%202019%20308.pdf

Similar Items

3,3-Bis(2-hydroxyethyl)-1-(4-nitrobenzoyl)thiourea: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

3,3-Bis(2-hydroxyethyl)-1-[(4-methylphenyl)carbonyl]thiourea: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

Free energy calculations of glycosaminoglycan-protein interactions
by: Gandhi, Neha, et al.
Published: (2009)

4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzene-1,2-dicarbonitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations
by: Norzianah Shamsudin,, et al.
Published: (2016)

Bis(mefloquinium) butanedioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis
by: Wardell, James L., et al.
Published: (2019)

Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis
by: Wardell, James L., et al.
Published: (2017)

2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

Reynolds number calculation method for aerobic biological porous packed reactors
by: Fatihah Suja’,, et al.
Published: (2006)

Racemic mefloquinium chlorodifluoroacetate: Crystal structure and Hirshfeld surface analysis
by: Wardell, James L., et al.
Published: (2018)

Two dialkylammonium salts of 2-amino-4-nitrobenzoic acid: crystal structures and Hirshfeld surface analysis
by: Wardell, James L., et al.
Published: (2016)

N,N′-Bis(pyridin-3-ylmethyl)ethanediamide monohydrate: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

Crystal structure and Hirshfeld analysis of the kryptoracemate: bis(mefloquinium) chloride p-fluorobenzenesulphonate
by: Jotani, Mukesh M., et al.
Published: (2016)

2,2′-(Disulfanediyl)dibenzoic acid N,N-dimethylformamide monosolvate: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

Non-covalent interactions involving remote substituents influence the topologies of supramolecular chains featuring hydroxyl-O–H⋯O(hydroxyl) hydrogen bonding in crystals of (HOCH2CH2)2NC(S)N(H)(C6H4Y-4) for Y = H, Me, Cl and NO2
by: Tan, Sang Loon *, et al.
Published: (2021)

A new pathway for heterogenization of molecular catalysts by non-covalent interactions with carbon nanoreactors
by: Schröder, Martin
Published: (2014)

Bis[bis(N-2-hydroxyethyl,N-isopropyl-dithiocarbamato)mercury(II)]2: crystal structure and Hirshfeld surface analysis
by: Jotani, Mukesh M., et al.
Published: (2016)

A 1:2 co-crystal of 2,2′-thiodibenzoic acid and triphenylphosphane oxide: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2018)

A 1:2 co-crystal of 2,2′-dithiodibenzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

Difference Hirshfeld fingerprint plots: A tool for studying polymorphs
by: Carter, Damien, et al.
Published: (2017)

Non-conventional interactions in molecular crystals
by: Tiekink, Edward R. T. *
Published: (2017)

2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium trichloroacetate: Crystal structure and Hirshfeld surface analysis
by: Wardell, James L., et al.
Published: (2018)

A triclinic polymorph of tricyclohexylphosphane sulfide: crystal structure and Hirshfeld surface analysis
by: Tan, Yi Jiun *, et al.
Published: (2017)

The 1:2 co-crystal formed between N,N′-bis(pyridin-4-ylmethyl)ethanediamide and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

N′-[1-(5-Bromo-2-hydroxyphenyl)ethylidene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis
by: Lee, See Mun *, et al.
Published: (2017)

Structural and Hirshfeld surface analysis of thallium(I) and indium(III) complexes of a soft scorpionate ligand
by: Fujisawa, Kiyoshi, et al.
Published: (2023)

Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis(pyridin-4-ylmethyl)ethanediamide and 4-chlorobenzoic acid
by: Tan, Sang Loon *, et al.
Published: (2020)

(N,N′-Diisopropyldithiocarbamato)triphenyltin(IV): crystal structure, Hirshfeld surface analysis and computational study
by: Farah N. H.,, et al.
Published: (2019)

Undecacarbonyl[(4-methylsulfanylphenyl)diphenylphosphane]triruthenium(0): Crystal structure and Hirshfeld surface analysis
by: Omar Shawkataly,, et al.
Published: (2018)

Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis[(pyridin-4-yl)methyl]ethanediamide and 3-chlorobenzoic acid
by: Tan, Sang Loon *, et al.
Published: (2020)

New monoclinic form of {O-Ethyl N-(4-nitrophenyl)thiocarbamato-κS}(tri-4-tolylphosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis
by: Fong, Sheen Kuan, et al.
Published: (2017)

N,N′-Bis(pyridin-4-ylmethyl)oxalamide benzene monosolvate: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

A 1:1:1 co-crystal solvate comprising 2,2′-dithiodibenzoic acid, 2-chlorobenzoic acid and N,N-dimethylformamide: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

(E)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis
by: Aqilah F. R.,, et al.
Published: (2020)

Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium 2-hydroxy-2-phenylacetate hemihydrate
by: Wardell, James L., et al.
Published: (2016)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Convergent calculations of positron scattering from molecular hydrogen
by: Zammit, M., et al.
Published: (2015)

Energy calculations
by: Musse, Mohamud Ahmed, et al.
Published: (2011)

[μ2-Bis(diphenylphosphanyl)hexane]bis[undecacarbonyl-triangulo-triruthenium(3 Ru—Ru)] hexane monosolvate: crystal structure and Hirshfeld surface analysis
by: Omar Shawkataly,, et al.
Published: (2017)

Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2 S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN 1)zinc(II): crystal structure and Hirshfeld surface analysis
by: Broker, Grant A., et al.
Published: (2017)

Obliged to calculate: My School, markets, and equipping parents for calculativeness
by: Gobby, Brad
Published: (2015)