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Hirshfeld surface analysis
Abstract
In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach represents an attempt to venture beyond the current paradigm—internuclear distances and angles, crystal packing diagrams with molecules represented via various models, and the identification of close contacts deemed to be important—and to view molecules as “organic wholes”, thereby fundamentally altering the discussion of intermolecular interactions through an unbiased identification of all close contacts.
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Citations
Cited by
Critic2: A program for real-space analysis of quantum chemical interactions in solids
Otero-de-la-Roza, A., Johnson, E. R., & Luaña, V. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2013.10.026 · Cited by 835
A Practical Guide to the Design of Molecular Crystals
Corpinot, M. K., & Bučar, D.-K. (2019) · Crystal Growth & Design · doi:10.1021/acs.cgd.8b00972 · Cited by 348
Cametti, M., & Rissanen, K. (2013) · Chem. Soc. Rev. · doi:10.1039/c2cs35439j · Cited by 281
Null Exciton Splitting in Chromophoric Greek Cross (+) Aggregate
Sebastian, E., Philip, A. M., Benny, A., & Hariharan, M. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201810209 · Cited by 125
Williams, L., Mukherjee, A., Dasgupta, A., & Rajan, K. (2021) · Journal of Materials Chemistry C · doi:10.1039/d1tc01972d · Cited by 11
Metadata
- Authors
- Spackman, M. A., & Jayatilaka, D.
- Venue
- CrystEngComm
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2009
- Volume
- 11
- Issue
- 1
- Pages
- 19-32
- ISSN
- 1466-8033 (ISSN-L)
- OpenAlex
- W2012488984
- Cited by
- 7,991
- References
- 0
- FWCI
- 19.61
- Type
- journal article
- Language
- en
- Open access
- closed
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