Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds
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Prikaz svih podataka o dokumentuApstrakt
Non-covalent interactions involving selenium atoms are of great importance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different biochemical processes. In this work, we combined analysis of crystallographic data extracted from crystal structures of selenium-containing molecules with the quantum chemical calculations to reveal the energy and geometry of seleniumselenium interactions in crystal structures of organoselenium compounds. In addition, Energy Decomposition Analysis was performed on model systems to reveal the nature of selenium-selenium interactions. Results of analysis of crystal structures were in excelent agreement with the results of quantum chemical calculations performed on model systems. Results of Energy Decomposition Analysis
calculations showed that although the dispersion is the most important component of energy of selenium-selenium interactions, electrostatic component is al...so very strong. Results also suggest that electrostatic component has crucial role in defining the geometry of selenium-selenium interactions. Reduced Density Gradient calculations on model systems showed that selenium-selenium interactions are often accompanied with additional C-H ...Se interactions.
Ključne reči:
Non-covalent interactions / Energy Decomposition Analysis / Reduced Density Gradient / selenium-selenium interactions / crystallographic data / ElectrostatcsIzvor:
Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual), 2020, 207-Izdavač:
- Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200288 (Inovacioni centar Hemijskog fakulteta u Beogradu doo) (RS-200288)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-200026)
Napomena:
- 4th International Symposium on Halogen Bonding (ISXB-4 Virtual) held as a virtual event from 2 – 5 November 2020
Institucija/grupa
IHTMTY - CONF AU - Kretić, Danijela S. AU - Veljković, Ivana S. AU - Veljković, Dušan PY - 2020 UR - https://isxb42020.net/ UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3988 AB - Non-covalent interactions involving selenium atoms are of great importance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different biochemical processes. In this work, we combined analysis of crystallographic data extracted from crystal structures of selenium-containing molecules with the quantum chemical calculations to reveal the energy and geometry of seleniumselenium interactions in crystal structures of organoselenium compounds. In addition, Energy Decomposition Analysis was performed on model systems to reveal the nature of selenium-selenium interactions. Results of analysis of crystal structures were in excelent agreement with the results of quantum chemical calculations performed on model systems. Results of Energy Decomposition Analysis calculations showed that although the dispersion is the most important component of energy of selenium-selenium interactions, electrostatic component is also very strong. Results also suggest that electrostatic component has crucial role in defining the geometry of selenium-selenium interactions. Reduced Density Gradient calculations on model systems showed that selenium-selenium interactions are often accompanied with additional C-H ...Se interactions. PB - Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University C3 - Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual) T1 - Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds SP - 207 UR - https://hdl.handle.net/21.15107/rcub_cer_3988 ER -
@conference{ author = "Kretić, Danijela S. and Veljković, Ivana S. and Veljković, Dušan", year = "2020", abstract = "Non-covalent interactions involving selenium atoms are of great importance in chemistry and biochemistry due to the prominent role of selenium-containing molecules (like Se-antioxidants and selenoenzymes) in different biochemical processes. In this work, we combined analysis of crystallographic data extracted from crystal structures of selenium-containing molecules with the quantum chemical calculations to reveal the energy and geometry of seleniumselenium interactions in crystal structures of organoselenium compounds. In addition, Energy Decomposition Analysis was performed on model systems to reveal the nature of selenium-selenium interactions. Results of analysis of crystal structures were in excelent agreement with the results of quantum chemical calculations performed on model systems. Results of Energy Decomposition Analysis calculations showed that although the dispersion is the most important component of energy of selenium-selenium interactions, electrostatic component is also very strong. Results also suggest that electrostatic component has crucial role in defining the geometry of selenium-selenium interactions. Reduced Density Gradient calculations on model systems showed that selenium-selenium interactions are often accompanied with additional C-H ...Se interactions.", publisher = "Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University", journal = "Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual)", title = "Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds", pages = "207", url = "https://hdl.handle.net/21.15107/rcub_cer_3988" }
Kretić, D. S., Veljković, I. S.,& Veljković, D.. (2020). Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds. in Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual) Stellenbosch, South Africa : Department of Chemical and Polymer Science at Stellenbosch University., 207. https://hdl.handle.net/21.15107/rcub_cer_3988
Kretić DS, Veljković IS, Veljković D. Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds. in Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual). 2020;:207. https://hdl.handle.net/21.15107/rcub_cer_3988 .
Kretić, Danijela S., Veljković, Ivana S., Veljković, Dušan, "Theoretical Study of σ-hole Bonding between Selenium Atoms in Crystal Structures of Organoselenium Compounds" in Programme & Abstracts eBook - 4th International Symposium on Halogen Bonding (ISXB-4 Virtual) (2020):207, https://hdl.handle.net/21.15107/rcub_cer_3988 .