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Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene

BROWSE_DETAIL_TITLE_ALTERNATE: Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene

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BROWSE_DETAIL_TYPE: Article

BROWSE_DETAIL_PUBLISH_STATE: Published

BROWSE_DETAIL_FORMAT: No File

BROWSE_DETAIL_LANG: English

BROWSE_DETAIL_REFEREED: YES

BROWSE_DETAIL_ISIWOS: YES

BROWSE_DETAIL_CREATORS: Hasanzadeh, Neda (Author), Nori-Shargh, Davood (Author), KAYI, Hakan (Author), Javid, Nargess Rezaei (Author),

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BROWSE_DETAIL_DOI: 10.1007/s11224-014-0514-3

BROWSE_DETAIL_URL: http://link.springer.com/article/10.1007/s11224-014-0514-3

BROWSE_DETAIL_SOURCE: http://link.springer.com/article/10.1007/s11224-014-0514-3


BROWSE_DETAIL_PUBLISHER: Structural Chemistry BROWSE_DETAIL_PUBLICATION_NAME: Correlations between hardness, electrostatic interactions, and thermodynamic parameters in the decomposition reactions of 3-buten-1-ol, 3-methoxy-1-propene, and ethoxyethene BROWSE_DETAIL_PUBLICATION_LOCATION: Structural Chemistry BROWSE_DETAIL_PUBLICATION_DATE: 28-09-2014 BROWSE_DETAIL_PUBLICATION_VOLUME: 26(2) BROWSE_DETAIL_PUBLICATION_PAGE: 547-554


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Decomposition of the three isomeric compounds, 3-buten-1-ol (1), 3-methoxy-1-propene (2), and ethoxyethene (3), at two different (300 and 550 K) temperatures has been investigated by means of ab initio molecular orbital theory (MP2/6-311+G**//B3LYP/6-311+G**), hybrid-density functional theory (B3LYP/6-311+G**), the complete basis set, nuclear magnetic resonance analysis, and the electrostatic model associated with the dipole–dipole interactions. All three levels of theory showed that the calculated Gibbs free energy differences between the transition and ground state structures (ΔG ) increase from compound 1 to compound 3. The variations of the calculated ΔG  values can not be justified by the decrease of the calculated global hardness (η) differences between the ground and transition states structures (i.e., Δ[η(GS)−η(TS)]). Based on the synchronicity indices, the transition state structures of compounds 13 involve synchronous aromatic transition structures, but there is no significant difference between their calculated synchronicity indices. The optimized geometries for the transition state structures of the decomposition reactions of compounds 13 consist in chair-like six-membered rings. The variation of the calculated activation entropy (ΔS ) values can not be justified by the decrease of Δ[η(GS)−η(TS)] parameter from compound 1 to compound 3. On the other hand, dipole moment differences between the ground and transition state structures [Δ(µ TSµ GS)] decrease from compound 1 to compound 3. Therefore, the electrostatic model associated with the dipole–dipole interactions justifies the increase of the calculated ΔG  values from compound 1 to compound 3. The correlations between ΔG , Δ[η(GS)−η(TS)], (ΔS ), k(T), electrostatic model, and structural parameters have been investigated.


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