Kinetics of Non-Radiative Rotational Isomer Butane Transitions
Апстракт
A theoretical model for calculation of equilibrium concentrations of isomeric butane molecule forms, and also the forms of hydrocarbons of the alkene series, is proposed. We considered the changes of internal rotational potential energy in respect of reaction coordinate, of rapid conversion of butane isomers from one form to another at room temperature. This is very important for better understanding of the nature of chemical reactions in butane, because the changes of internal rotational potential energy reflect conformational transitions of butane and changes of its chemical and physical properties. The presented model is based on Gribovs system of kinetic equations for isomer-isomer transitions. The canonical ensemble is used to calculate the room temperature probabilities of the rotoisomer conformational states as functions of dihedrial angle. and the obtained results are in good agreement with available ones. Also, in a sense of calculated lifetime of unstable rotoisomers ( LT 10(...-10) s) our results are comparable with coupled cluster and density functional calculations on alkene derivatives.
Извор:
Acta Physica Polonica A, 2009, 115, 4, 775-777Напомена:
- 10th Annual Conference of the Materials-Research-Society-of-Serbia, Sep 08-12, 2008, Herceg Novi, Montenegro
DOI: 10.12693/APhysPolA.115.775
ISSN: 0587-4246
WoS: 000265755200005
Scopus: 2-s2.0-66749117696
Колекције
Институција/група
VinčaTY - JOUR AU - Keković, Goran AU - Raković, Dejan AU - Davidović, Dragomir M. PY - 2009 UR - https://vinar.vin.bg.ac.rs/handle/123456789/6796 AB - A theoretical model for calculation of equilibrium concentrations of isomeric butane molecule forms, and also the forms of hydrocarbons of the alkene series, is proposed. We considered the changes of internal rotational potential energy in respect of reaction coordinate, of rapid conversion of butane isomers from one form to another at room temperature. This is very important for better understanding of the nature of chemical reactions in butane, because the changes of internal rotational potential energy reflect conformational transitions of butane and changes of its chemical and physical properties. The presented model is based on Gribovs system of kinetic equations for isomer-isomer transitions. The canonical ensemble is used to calculate the room temperature probabilities of the rotoisomer conformational states as functions of dihedrial angle. and the obtained results are in good agreement with available ones. Also, in a sense of calculated lifetime of unstable rotoisomers ( LT 10(-10) s) our results are comparable with coupled cluster and density functional calculations on alkene derivatives. T2 - Acta Physica Polonica A T1 - Kinetics of Non-Radiative Rotational Isomer Butane Transitions VL - 115 IS - 4 SP - 775 EP - 777 DO - 10.12693/APhysPolA.115.775 ER -
@article{ author = "Keković, Goran and Raković, Dejan and Davidović, Dragomir M.", year = "2009", abstract = "A theoretical model for calculation of equilibrium concentrations of isomeric butane molecule forms, and also the forms of hydrocarbons of the alkene series, is proposed. We considered the changes of internal rotational potential energy in respect of reaction coordinate, of rapid conversion of butane isomers from one form to another at room temperature. This is very important for better understanding of the nature of chemical reactions in butane, because the changes of internal rotational potential energy reflect conformational transitions of butane and changes of its chemical and physical properties. The presented model is based on Gribovs system of kinetic equations for isomer-isomer transitions. The canonical ensemble is used to calculate the room temperature probabilities of the rotoisomer conformational states as functions of dihedrial angle. and the obtained results are in good agreement with available ones. Also, in a sense of calculated lifetime of unstable rotoisomers ( LT 10(-10) s) our results are comparable with coupled cluster and density functional calculations on alkene derivatives.", journal = "Acta Physica Polonica A", title = "Kinetics of Non-Radiative Rotational Isomer Butane Transitions", volume = "115", number = "4", pages = "775-777", doi = "10.12693/APhysPolA.115.775" }
Keković, G., Raković, D.,& Davidović, D. M.. (2009). Kinetics of Non-Radiative Rotational Isomer Butane Transitions. in Acta Physica Polonica A, 115(4), 775-777. https://doi.org/10.12693/APhysPolA.115.775
Keković G, Raković D, Davidović DM. Kinetics of Non-Radiative Rotational Isomer Butane Transitions. in Acta Physica Polonica A. 2009;115(4):775-777. doi:10.12693/APhysPolA.115.775 .
Keković, Goran, Raković, Dejan, Davidović, Dragomir M., "Kinetics of Non-Radiative Rotational Isomer Butane Transitions" in Acta Physica Polonica A, 115, no. 4 (2009):775-777, https://doi.org/10.12693/APhysPolA.115.775 . .