The DOI matches its Crossref record; 66 of the 66 references it cites were found in a registry or an index.
Halogen Bonds: Benchmarks and Theoretical Analysis
Open accessAbstract
We carried out an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds (XB). For that purpose, we built two benchmark sets (XB18 and XB51). Between the DFT methods, it was found that functionals with high exact exchange or long-range corrections were suitable for these dimers, especially M06-2X, ωB97XD, and double hybrids. Dispersion corrections tend to be detrimental, in spite of the fact that XB is considered a noncovalent interaction. Wave function techniques require heavy correlated methods (i.e., CCSD(T)) or parametrized ones (SCS-MP2 or SCS(MI)MP2). Heavy basis sets are needed to obtain high accuracy, such as aVQZ or aVTZ+CP, and ideally a CBS extrapolation. Relativistic ECPs are also important, even for the bromine based dimers. In addition, we explored some XB with new theoretical tools, the NCI ("Non-Covalent Interactions") method and the NOFF ("Natural Orbital Fukui Functions").
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Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Goerigk, L., Hansen, A., Bauer, C., Ehrlich, S., Najibi, A., & Grimme, S. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c7cp04913g · Cited by 1,894
Santra, G., Sylvetsky, N., & Martin, J. M. L. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b03157 · Cited by 517
Self-citationHalogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development
Xu, Z., Yang, Z., Liu, Y., Lu, Y., Chen, K., & Zhu, W. (2014) · Journal of Chemical Information and Modeling · doi:10.1021/ci400539q · Cited by 431
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Metadata
- Authors
- Kozuch, S., & Martin, J. M. L.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-03-25
- Volume
- 9
- Issue
- 4
- Pages
- 1918-1931
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2320540421
- Cited by
- 553
- References
- 66
- FWCI
- 23.53
- Type
- journal article
- Language
- en
- Open access
- hybrid
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