Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules
Само за регистроване кориснике
2021
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
crystal structures / organoselenium moleculesИзвор:
CrystEngComm, 2021, 23, 18, 3383-3390Издавач:
- Royal Society of Chemistry
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-200168)
DOI: 10.1039/d1ce00129a
ISSN: 1466-8033
WoS: 000641721300001
Scopus: 2-s2.0-85105548850
Институција/група
IHTMTY - JOUR AU - Veljković, Ivana S. AU - Kretić, Danijela S. AU - Veljković, Dušan PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4825 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 - Royal Society of Chemistry T2 - CrystEngComm 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", 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 = "Royal Society of Chemistry", journal = "CrystEngComm", 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.. (2021). Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules. in CrystEngComm Royal Society of Chemistry., 23(18), 3383-3390. https://doi.org/10.1039/d1ce00129a
Veljković IS, Kretić DS, Veljković D. 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, "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 . .