Stacking interactions of borazine: Important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine
Само за регистроване кориснике
2019
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Potential energy surfaces of borazine-benzene and borazine-borazine stacking interactions were studied by performing DFT, CCSD(T)/CBS and SAPT calculations. The strongest borazine-benzene stacking was found in a parallel-displaced geometry, with a CCSD(T)/CBS interaction energy of -3.46 kcal mol-1. The strongest borazine-borazine stacking has a sandwich geometry, with a CCSD(T)/CBS interaction energy of -3.57 kcal mol-1. The study showed that borazine forms significant stacking interactions at large horizontal displacements (over 4.5), with energies of -2.20 kcal mol-1 for the borazine-benzene and -1.96 kcal mol-1 for the borazine-borazine system. The strength of interactions and their geometrical preferences can be rationalized by observing the electrostatic potentials of borazine and benzene, which is in agreement with SAPT analysis showing that electrostatics is the most important energy component for borazine stacking. All the interactions found in crystal structures of borazine an...d related compounds were identified either as potential curve minima or the geometries obtained from their optimizations. We also report a new dihydrogen bonding dimer with a CCSD(T)/CBS interaction energy of -2.37 kcal mol-1, which is encountered in the borazine crystal structures and enables the formation of additional simultaneous interactions that contribute to the overall stability of the crystals.
Кључне речи:
aromatic-aromatic interactions / pi-pi interactions / boron-nitride / energy surfaces / benzene-pyridine / basis-sets / rings / dimer / stronger / sandwichИзвор:
Physical Chemistry Chemical Physics, 2019, 21, 44, 24554-24564Издавач:
- The Royal Society of Chemistry
Финансирање / пројекти:
- Нековалентне интеракције pi-система и њихова улога у молекулском препознавању (RS-MESTD-Basic Research (BR or ON)-172065)
DOI: 10.1039/c9cp02966d
ISSN: 1463-9076
WoS: 000498220500029
Scopus: 2-s2.0-85075101084
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Malenov, Dušan P. AU - Aladić, Andrea J. AU - Zarić, Snežana D. PY - 2019 UR - https://cherry.chem.bg.ac.rs/handle/123456789/3769 AB - Potential energy surfaces of borazine-benzene and borazine-borazine stacking interactions were studied by performing DFT, CCSD(T)/CBS and SAPT calculations. The strongest borazine-benzene stacking was found in a parallel-displaced geometry, with a CCSD(T)/CBS interaction energy of -3.46 kcal mol-1. The strongest borazine-borazine stacking has a sandwich geometry, with a CCSD(T)/CBS interaction energy of -3.57 kcal mol-1. The study showed that borazine forms significant stacking interactions at large horizontal displacements (over 4.5), with energies of -2.20 kcal mol-1 for the borazine-benzene and -1.96 kcal mol-1 for the borazine-borazine system. The strength of interactions and their geometrical preferences can be rationalized by observing the electrostatic potentials of borazine and benzene, which is in agreement with SAPT analysis showing that electrostatics is the most important energy component for borazine stacking. All the interactions found in crystal structures of borazine and related compounds were identified either as potential curve minima or the geometries obtained from their optimizations. We also report a new dihydrogen bonding dimer with a CCSD(T)/CBS interaction energy of -2.37 kcal mol-1, which is encountered in the borazine crystal structures and enables the formation of additional simultaneous interactions that contribute to the overall stability of the crystals. PB - The Royal Society of Chemistry T2 - Physical Chemistry Chemical Physics T1 - Stacking interactions of borazine: Important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine VL - 21 IS - 44 SP - 24554 EP - 24564 DO - 10.1039/c9cp02966d ER -
@article{ author = "Malenov, Dušan P. and Aladić, Andrea J. and Zarić, Snežana D.", year = "2019", abstract = "Potential energy surfaces of borazine-benzene and borazine-borazine stacking interactions were studied by performing DFT, CCSD(T)/CBS and SAPT calculations. The strongest borazine-benzene stacking was found in a parallel-displaced geometry, with a CCSD(T)/CBS interaction energy of -3.46 kcal mol-1. The strongest borazine-borazine stacking has a sandwich geometry, with a CCSD(T)/CBS interaction energy of -3.57 kcal mol-1. The study showed that borazine forms significant stacking interactions at large horizontal displacements (over 4.5), with energies of -2.20 kcal mol-1 for the borazine-benzene and -1.96 kcal mol-1 for the borazine-borazine system. The strength of interactions and their geometrical preferences can be rationalized by observing the electrostatic potentials of borazine and benzene, which is in agreement with SAPT analysis showing that electrostatics is the most important energy component for borazine stacking. All the interactions found in crystal structures of borazine and related compounds were identified either as potential curve minima or the geometries obtained from their optimizations. We also report a new dihydrogen bonding dimer with a CCSD(T)/CBS interaction energy of -2.37 kcal mol-1, which is encountered in the borazine crystal structures and enables the formation of additional simultaneous interactions that contribute to the overall stability of the crystals.", publisher = "The Royal Society of Chemistry", journal = "Physical Chemistry Chemical Physics", title = "Stacking interactions of borazine: Important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine", volume = "21", number = "44", pages = "24554-24564", doi = "10.1039/c9cp02966d" }
Malenov, D. P., Aladić, A. J.,& Zarić, S. D.. (2019). Stacking interactions of borazine: Important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine. in Physical Chemistry Chemical Physics The Royal Society of Chemistry., 21(44), 24554-24564. https://doi.org/10.1039/c9cp02966d
Malenov DP, Aladić AJ, Zarić SD. Stacking interactions of borazine: Important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine. in Physical Chemistry Chemical Physics. 2019;21(44):24554-24564. doi:10.1039/c9cp02966d .
Malenov, Dušan P., Aladić, Andrea J., Zarić, Snežana D., "Stacking interactions of borazine: Important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine" in Physical Chemistry Chemical Physics, 21, no. 44 (2019):24554-24564, https://doi.org/10.1039/c9cp02966d . .