2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (662-665)
АУТОР(И) / AUTHOR(S): Sonja S. Zrilić, Jelena M. Živković, Snežana D. Zarić
Е-АДРЕСА / E-MAIL: sonjaz@chem.bg.ac.rs
DOI: 10.46793/ICCBI23.662Z
САЖЕТАК / ABSTRACT:
The interaction energy of phthalimide and carbon nanotube calculated at SAPT0/6-31G* level is -17.37 kcal/mol. After the substitution of phthalimide with a hydroxyl group interaction was stronger (-18.64 kcal/mol) because of the larger dispersion followed by an increase in the molecular planar surface and an increased electrostatic term due to the additional electronegative oxygen atom. When a hexafluoroisopropyl group is used as a substituent (ph-6F/CNT), the molecule loses planarity and the dispersion term only slightly increases, but not enough to compensate for the unfavorable shift in the exchange interaction contribution. Thus, the resulting interaction energy in the ph-6F/CNT system is weaker (16.63 kcal/mol) than in the original ph/CNT system. Electrostatic contributions are also significant, with the largest value calculated for ph-OH/CNT (11.32 kcal/mol), because of the additional electronegative oxygen atom in the hydroxyl group. The other two systems, ph/CNT and ph-6F/CNT have electrostatic interactions of 10.14 and 10.05 kcal/mol, respectively. Exchange interaction is more repulsive for ph-OH (+26.60 kcal/mol) and ph-6F (+26.29 kcal/mol) systems than the ph/CNT (+24.86 kcal/mol).
КЉУЧНЕ РЕЧИ / KEYWORDS:
phthalimide, SAPT, quantum chemistry, carbon nanotube
ЛИТЕРАТУРА / REFERENCES:
- K. E. Riley, P. Hobza, On the Importance and Origin of Aromatic Interactions in Chemistry and Biodisciplines, Accounts of Chemical research, 46 (2013) 927-936
- D. B. Ninković, J. P. Blagojević Filipović, M. B. Hall, E. N. Brothers, S. D. Zarić, What is Special about Aromatic–Aromatic Interactions? Significant Attraction at Large Horizontal Displacement, ACS Central Science, 6 (2020), 420-425.