Theoretical analysis of the rotational barrier in ethane: cause and consequences
Samo za registrovane korisnike
2015
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
Ethane / Rotational barrier / Energy decomposition analysis / Pauli repulsion / Orbital interactions / Electrostatic interactionsIzvor:
Structural Chemistry, 2015, 26, 4, 989-996Izdavač:
- Springer/Plenum Publishers, New York
Finansiranje / projekti:
- Eksperimentalna i teorijska proučavanja reaktivnosti i biološka aktivnost stereodefinisanih tiazolidina i sintetičkih analoga (RS-MESTD-Basic Research (BR or ON)-172020)
Napomena:
- 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
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - 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 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" }
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
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 .
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 . .