Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube
Конференцијски прилог (Објављена верзија)
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Приказ свих података о документуАпстракт
Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at
SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction
energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I.
However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker
(-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total
interaction energy increases with the higher halogen atomic number, because of the significant
dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is
calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range
from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the
system with fluorine has a less pronounced electrostatic term than other substituted phthali...mides
and does not follow trends observed for other systems.
Кључне речи:
phthalimide / SAPT / quantum chemistry / carbon nanotube / halogenИзвор:
2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023, 2023, 666-669Издавач:
- Institute for Information Technologies, University of Kragujevac, Serbia
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
Колекције
Институција/група
Inovacioni centar / Innovation CentreTY - CONF AU - Zrilić, Sonja S. AU - Živković, Jelena AU - Zarić, Snežana D. PY - 2023 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6336 AB - Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I. However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker (-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total interaction energy increases with the higher halogen atomic number, because of the significant dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the system with fluorine has a less pronounced electrostatic term than other substituted phthalimides and does not follow trends observed for other systems. PB - Institute for Information Technologies, University of Kragujevac, Serbia C3 - 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 T1 - Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube SP - 666 EP - 669 DO - 10.46793/ICCBI23.666Z ER -
@conference{ author = "Zrilić, Sonja S. and Živković, Jelena and Zarić, Snežana D.", year = "2023", abstract = "Interaction energy of phthalimide (ph) with carbon nanotube (CNT) calculated at SAPT0 level with a mixed basis set (6-31G* for CNT and 6-311G* for ph) is -19.51 kcal/mol. Halosubstitution of the phthalimide generally strengthens its interaction with the CNT and interaction energies are in the range from -21.02 kcal/mol to -22.62 kcal/mol going from ph-Cl to ph-I. However, interaction energy for phthalimide substituted with F atom (ph-F) is weaker (-18.81 kcal/mol) than for non-substituted phthalimide. For ph-Cl, ph-Br, ph-I, the total interaction energy increases with the higher halogen atomic number, because of the significant dispersion term and, less pronounced, electrostatic term increase. The smallest dispersion is calculated for ph-F/CNT (-28.72 kcal/mol), while the remaining systems range from -31.51 kcal/mol for ph/CNT to -35.78 kcal/mol for ph-I/CNT. Apart from dispersion, the system with fluorine has a less pronounced electrostatic term than other substituted phthalimides and does not follow trends observed for other systems.", publisher = "Institute for Information Technologies, University of Kragujevac, Serbia", journal = "2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023", title = "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube", pages = "666-669", doi = "10.46793/ICCBI23.666Z" }
Zrilić, S. S., Živković, J.,& Zarić, S. D.. (2023). Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 Institute for Information Technologies, University of Kragujevac, Serbia., 666-669. https://doi.org/10.46793/ICCBI23.666Z
Zrilić SS, Živković J, Zarić SD. Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube. in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023. 2023;:666-669. doi:10.46793/ICCBI23.666Z .
Zrilić, Sonja S., Živković, Jelena, Zarić, Snežana D., "Interaction energy and decomposition of interaction energy of halo-substituted phthalimide with carbon nanotube" in 2nd International Conference on Chemo and Bioinformatics (ICCBIKG_2023), Book of Proceedings, 28-29 September 2023, Kragujevac, Serbia, 2023 (2023):666-669, https://doi.org/10.46793/ICCBI23.666Z . .