2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (666-669)
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/ICCBI23.666Z
САЖЕТАК / 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. Halo-substitution 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.
КЉУЧНЕ РЕЧИ / KEYWORDS:
phthalimide, SAPT, quantum chemistry, carbon nanotube, halogen
ЛИТЕРАТУРА / REFERENCES:
- C. A. Hunter, K. R. Lawson, J. Perkins, C. J. Urch, Aromatic interactions, Journal of the Chemical Society Perkin Transaction, 2 (2001) 651-669.
- A. J. Goodman, E. C. Breinlinger, C. M. McIntosh, L. N. Grimaldi, V. M. Rotello, Model systems for flavoenzyme activity. Control of flavin recognition via specific electrostatic interactions, Organic Letters, 3 (2001) 1531-1534.