Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules
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2021
Članak u časopisu (Objavljena verzija)
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Metapodaci
Prikaz svih podataka o dokumentuApstrakt
Non-covalent selenium–selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se contacts in the crystal structures were analyzed, and the most frequent patterns were identified and used to design the model systems for quantum chemical calculations. The strongest calculated Se⋯Se interaction (ΔECCSD(T)/CBS = −2.31 kcal mol−1) was identified in the model system with a mutual parallel orientation of interacting molecules. In the crystal structures, this orientation of molecules is predominant. In the geometry with the σ-hole bonding, the interaction is somewhat weaker (ΔECCSD(T)/CBS = −2.13 kcal mol−1). NCI analysis showed that Se⋯Se interaction in the most stable geometries is further enhanced by hydrogen bonding of Se–H⋯Se or C–H⋯Se type. The results of energy decomposition analysis (SAPT) calculations revealed that the nature of the Se⋯Se interactio...n is predominantly dispersive with a strong electrostatic contribution. The results of the energy decomposition analysis also suggest that the electrostatic component has a crucial role in defining the geometry of selenium–selenium interactions due to their directional nature.
Izvor:
CrystEngComm, 2021, 23, 18, 3383-3390Izdavač:
- The Royal Society of Chemistry
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200168 (Univerzitet u Beogradu, Hemijski fakultet) (RS-MESTD-inst-2020-200168)
Napomena:
- Supplementary material: https://cherry.chem.bg.ac.rs/handle/123456789/4431
Povezane informacije:
- Verzija dokumenta
https://doi.org/10.1039/D1CE00129A - Referenca
https://cherry.chem.bg.ac.rs/handle/123456789/4431
DOI: 10.1039/D1CE00129A
ISSN: 1466-8033
WoS: 000641721300001
Scopus: 2-s2.0-85105548850
URI
https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00129ahttps://cherry.chem.bg.ac.rs/handle/123456789/4430
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Veljković, Ivana S. AU - Kretić, Danijela S. AU - Veljković, Dušan Ž. PY - 2021 UR - https://pubs.rsc.org/en/content/articlelanding/2021/ce/d1ce00129a UR - https://cherry.chem.bg.ac.rs/handle/123456789/4430 AB - Non-covalent selenium–selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se contacts in the crystal structures were analyzed, and the most frequent patterns were identified and used to design the model systems for quantum chemical calculations. The strongest calculated Se⋯Se interaction (ΔECCSD(T)/CBS = −2.31 kcal mol−1) was identified in the model system with a mutual parallel orientation of interacting molecules. In the crystal structures, this orientation of molecules is predominant. In the geometry with the σ-hole bonding, the interaction is somewhat weaker (ΔECCSD(T)/CBS = −2.13 kcal mol−1). NCI analysis showed that Se⋯Se interaction in the most stable geometries is further enhanced by hydrogen bonding of Se–H⋯Se or C–H⋯Se type. The results of energy decomposition analysis (SAPT) calculations revealed that the nature of the Se⋯Se interaction is predominantly dispersive with a strong electrostatic contribution. The results of the energy decomposition analysis also suggest that the electrostatic component has a crucial role in defining the geometry of selenium–selenium interactions due to their directional nature. PB - The Royal Society of Chemistry T2 - CrystEngComm T2 - CrystEngCommCrystEngComm T1 - Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules VL - 23 IS - 18 SP - 3383 EP - 3390 DO - 10.1039/D1CE00129A ER -
@article{ author = "Veljković, Ivana S. and Kretić, Danijela S. and Veljković, Dušan Ž.", year = "2021", abstract = "Non-covalent selenium–selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se contacts in the crystal structures were analyzed, and the most frequent patterns were identified and used to design the model systems for quantum chemical calculations. The strongest calculated Se⋯Se interaction (ΔECCSD(T)/CBS = −2.31 kcal mol−1) was identified in the model system with a mutual parallel orientation of interacting molecules. In the crystal structures, this orientation of molecules is predominant. In the geometry with the σ-hole bonding, the interaction is somewhat weaker (ΔECCSD(T)/CBS = −2.13 kcal mol−1). NCI analysis showed that Se⋯Se interaction in the most stable geometries is further enhanced by hydrogen bonding of Se–H⋯Se or C–H⋯Se type. The results of energy decomposition analysis (SAPT) calculations revealed that the nature of the Se⋯Se interaction is predominantly dispersive with a strong electrostatic contribution. The results of the energy decomposition analysis also suggest that the electrostatic component has a crucial role in defining the geometry of selenium–selenium interactions due to their directional nature.", publisher = "The Royal Society of Chemistry", journal = "CrystEngComm, CrystEngCommCrystEngComm", title = "Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules", volume = "23", number = "18", pages = "3383-3390", doi = "10.1039/D1CE00129A" }
Veljković, I. S., Kretić, D. S.,& Veljković, D. Ž.. (2021). Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules. in CrystEngComm The Royal Society of Chemistry., 23(18), 3383-3390. https://doi.org/10.1039/D1CE00129A
Veljković IS, Kretić DS, Veljković DŽ. Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules. in CrystEngComm. 2021;23(18):3383-3390. doi:10.1039/D1CE00129A .
Veljković, Ivana S., Kretić, Danijela S., Veljković, Dušan Ž., "Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules" in CrystEngComm, 23, no. 18 (2021):3383-3390, https://doi.org/10.1039/D1CE00129A . .