Influence of Small Changes in Intermolecular Distances on Results of Interaction Energy Decomposition for Stacking Interactions, Hydrogen Bonds, and Antiparallel Interactions
- 1Innovative Center of the Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
- 2Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia
Abstract
A SAPT (Symmetry-Adapted Perturbation Theory) decomposition analysis was performed for various types of noncovalent interactions (stacking, hydrogen bonds, and antiparallel) for various distances of interacting fragments. Although the total interaction energy does not significantly change within the small range around the optimal distance, the energy contributions can significantly change in some systems. This is particularly pronounced for stacking interactions, while for hydrogen bonds and antiparallel interactions the energy contributions do not significantly change around the optimal distance. Thus, the nature of interactions should be carefully interpreted, as small alterations in distances between the interacting fragments can sometimes lead to significant changes in energy contributions, especially for stacking interactions.
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BibTeX
@article{filipovic2026influence,
title = {{Influence of Small Changes in Intermolecular Distances on Results of Interaction Energy Decomposition for Stacking Interactions, Hydrogen Bonds, and Antiparallel Interactions}},
author = {Jelena P. Blagojević Filipović and Snežana D. Zarić},
journal = {International Journal of Molecular Sciences},
year = {2026},
month = oct,
doi = {10.3390/ijms27219436},
url = {https://www.mdpi.com/1422-0067/27/21/9436},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Influence of Small Changes in Intermolecular Distances on Results of Interaction Energy Decomposition for Stacking Interactions, Hydrogen Bonds, and Antiparallel Interactions
AU - Jelena P. Blagojević Filipović
AU - Snežana D. Zarić
PY - 2026
DA - 2026/10/23
JO - International Journal of Molecular Sciences
DO - 10.3390/ijms27219436
UR - https://www.mdpi.com/1422-0067/27/21/9436
AB - A SAPT (Symmetry-Adapted Perturbation Theory) decomposition analysis was performed for various types of noncovalent interactions (stacking, hydrogen bonds, and antiparallel) for various distances of interacting fragments. Although the total interaction energy does not significantly change within the small range around the optimal distance, the energy contributions can significantly change in some systems. This is particularly pronounced for stacking interactions, while for hydrogen bonds and antiparallel interactions the energy contributions do not significantly change around the optimal distance. Thus, the nature of interactions should be carefully interpreted, as small alterations in distances between the interacting fragments can sometimes lead to significant changes in energy contributions, especially for stacking interactions.
SN - 1422-0067
ER -