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Theoretical analysis of the rotational barrier in ethane: cause and consequences

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2015
Authors
Baranac-Stojanović, Marija
Article (Published version)
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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 interactions
Source:
Structural Chemistry, 2015, 26, 4, 989-996
Publisher:
  • Springer/Plenum Publishers, New York
Funding / projects:
  • Experimental and theoretical study of reactivity and biological activity of stereodefined thiazolidines and their synthetic analogues (RS-172020)
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
[ Google Scholar ]
16
14
URI
https://cherry.chem.bg.ac.rs/handle/123456789/1738
Collections
  • Publikacije
Institution/Community
Hemijski fakultet
TY  - 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 .

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