Theoretical analysis of the rotational barrier in ethane: cause and consequences
Abstract
On the basis of energy decomposition analysis, the rotational energy profile of ethane is explained by using two models: rigid rotation with instantaneous geometry relaxations of the eclipsed and staggered conformations and relaxed rotation with continuous geometry relaxations. Both models can be applied to the real system. A distinction between the cause of an initial energy rise and energetic consequences of structural changes accompanying the rotation is made. It is concluded that the increased Pauli repulsion is the main cause for the initial energy rise and geometry changes. However, after the structural changes take place, the Pauli repulsion is not responsible for the higher energy of the eclipsed state. It then originates from energetic consequences of geometry changes, which include decrease in electrostatic and orbital stabilization energies, mainly due to the C-C bond lengthening, and an energy rise due tomethyl groups bending.
Keywords:
Ethane / Rotational barrier / Energy decomposition analysis / Pauli repulsion / Orbital interactions / Electrostatic interactionsSource:
Structural Chemistry, 2015, 26, 4, 989-996Publisher:
- Springer/Plenum Publishers, New York
Funding / projects:
Note:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3453
DOI: 10.1007/s11224-014-0557-5
ISSN: 1040-0400
WoS: 000358063000009
Scopus: 2-s2.0-84937930998
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Hemijski fakultetTY - JOUR AU - Baranac-Stojanović, Marija PY - 2015 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1738 AB - On the basis of energy decomposition analysis, the rotational energy profile of ethane is explained by using two models: rigid rotation with instantaneous geometry relaxations of the eclipsed and staggered conformations and relaxed rotation with continuous geometry relaxations. Both models can be applied to the real system. A distinction between the cause of an initial energy rise and energetic consequences of structural changes accompanying the rotation is made. It is concluded that the increased Pauli repulsion is the main cause for the initial energy rise and geometry changes. However, after the structural changes take place, the Pauli repulsion is not responsible for the higher energy of the eclipsed state. It then originates from energetic consequences of geometry changes, which include decrease in electrostatic and orbital stabilization energies, mainly due to the C-C bond lengthening, and an energy rise due tomethyl groups bending. PB - Springer/Plenum Publishers, New York T2 - Structural Chemistry T1 - Theoretical analysis of the rotational barrier in ethane: cause and consequences VL - 26 IS - 4 SP - 989 EP - 996 DO - 10.1007/s11224-014-0557-5 UR - Kon_2884 ER -
@article{ author = "Baranac-Stojanović, Marija", year = "2015", abstract = "On the basis of energy decomposition analysis, the rotational energy profile of ethane is explained by using two models: rigid rotation with instantaneous geometry relaxations of the eclipsed and staggered conformations and relaxed rotation with continuous geometry relaxations. Both models can be applied to the real system. A distinction between the cause of an initial energy rise and energetic consequences of structural changes accompanying the rotation is made. It is concluded that the increased Pauli repulsion is the main cause for the initial energy rise and geometry changes. However, after the structural changes take place, the Pauli repulsion is not responsible for the higher energy of the eclipsed state. It then originates from energetic consequences of geometry changes, which include decrease in electrostatic and orbital stabilization energies, mainly due to the C-C bond lengthening, and an energy rise due tomethyl groups bending.", publisher = "Springer/Plenum Publishers, New York", journal = "Structural Chemistry", title = "Theoretical analysis of the rotational barrier in ethane: cause and consequences", volume = "26", number = "4", pages = "989-996", doi = "10.1007/s11224-014-0557-5", url = "Kon_2884" }
Baranac-Stojanović, M.. (2015). Theoretical analysis of the rotational barrier in ethane: cause and consequences. in Structural Chemistry Springer/Plenum Publishers, New York., 26(4), 989-996. https://doi.org/10.1007/s11224-014-0557-5 Kon_2884
Baranac-Stojanović M. Theoretical analysis of the rotational barrier in ethane: cause and consequences. in Structural Chemistry. 2015;26(4):989-996. doi:10.1007/s11224-014-0557-5 Kon_2884 .
Baranac-Stojanović, Marija, "Theoretical analysis of the rotational barrier in ethane: cause and consequences" in Structural Chemistry, 26, no. 4 (2015):989-996, https://doi.org/10.1007/s11224-014-0557-5 ., Kon_2884 .