Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers
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2013
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A study of crystal structures from the Cambridge Structural Database (CSD) and DFT calculations reveals that parallel pyridinepyridine and benzenepyridine interactions at large horizontal displacements (offsets) can be important, similar to parallel benzenebenzene interactions. In the crystal structures from the CSD preferred parallel pyridinepyridine interactions were observed at a large horizontal displacement (4.06.0 angstrom) and not at an offset of 1.5 angstrom with the lowest calculated energy. The calculated interaction energies for pyridinepyridine and benzenepyridine dimers at a large offset (4.5 angstrom) are about 2.2 and 2.1 kcal?mol-1, respectively. Substantial attraction at large offset values is a consequence of the balance between repulsion and dispersion. That is, dispersion at large offsets is reduced, however, repulsion is also reduced at large offsets, resulting in attractive interactions.
Ključne reči:
aromaticity / crystal structures / density functional calculations / noncovalent interactions / pyridineIzvor:
Chemphyschem, 2013, 14, 1, 237-243Izdavač:
- Wiley-V C H Verlag Gmbh, Weinheim
Finansiranje / projekti:
DOI: 10.1002/cphc.201200607
ISSN: 1439-4235
PubMed: 23090910
WoS: 000313692700030
Scopus: 2-s2.0-84872313222
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Ninković, Dragan AU - Andrić, Jelena M. AU - Zarić, Snežana D. PY - 2013 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1575 AB - A study of crystal structures from the Cambridge Structural Database (CSD) and DFT calculations reveals that parallel pyridinepyridine and benzenepyridine interactions at large horizontal displacements (offsets) can be important, similar to parallel benzenebenzene interactions. In the crystal structures from the CSD preferred parallel pyridinepyridine interactions were observed at a large horizontal displacement (4.06.0 angstrom) and not at an offset of 1.5 angstrom with the lowest calculated energy. The calculated interaction energies for pyridinepyridine and benzenepyridine dimers at a large offset (4.5 angstrom) are about 2.2 and 2.1 kcal?mol-1, respectively. Substantial attraction at large offset values is a consequence of the balance between repulsion and dispersion. That is, dispersion at large offsets is reduced, however, repulsion is also reduced at large offsets, resulting in attractive interactions. PB - Wiley-V C H Verlag Gmbh, Weinheim T2 - Chemphyschem T1 - Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers VL - 14 IS - 1 SP - 237 EP - 243 DO - 10.1002/cphc.201200607 ER -
@article{ author = "Ninković, Dragan and Andrić, Jelena M. and Zarić, Snežana D.", year = "2013", abstract = "A study of crystal structures from the Cambridge Structural Database (CSD) and DFT calculations reveals that parallel pyridinepyridine and benzenepyridine interactions at large horizontal displacements (offsets) can be important, similar to parallel benzenebenzene interactions. In the crystal structures from the CSD preferred parallel pyridinepyridine interactions were observed at a large horizontal displacement (4.06.0 angstrom) and not at an offset of 1.5 angstrom with the lowest calculated energy. The calculated interaction energies for pyridinepyridine and benzenepyridine dimers at a large offset (4.5 angstrom) are about 2.2 and 2.1 kcal?mol-1, respectively. Substantial attraction at large offset values is a consequence of the balance between repulsion and dispersion. That is, dispersion at large offsets is reduced, however, repulsion is also reduced at large offsets, resulting in attractive interactions.", publisher = "Wiley-V C H Verlag Gmbh, Weinheim", journal = "Chemphyschem", title = "Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers", volume = "14", number = "1", pages = "237-243", doi = "10.1002/cphc.201200607" }
Ninković, D., Andrić, J. M.,& Zarić, S. D.. (2013). Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers. in Chemphyschem Wiley-V C H Verlag Gmbh, Weinheim., 14(1), 237-243. https://doi.org/10.1002/cphc.201200607
Ninković D, Andrić JM, Zarić SD. Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers. in Chemphyschem. 2013;14(1):237-243. doi:10.1002/cphc.201200607 .
Ninković, Dragan, Andrić, Jelena M., Zarić, Snežana D., "Parallel Interactions at Large Horizontal Displacement in Pyridine-Pyridine and Benzene-Pyridine Dimers" in Chemphyschem, 14, no. 1 (2013):237-243, https://doi.org/10.1002/cphc.201200607 . .