A coupled Hartree-Fock procedure has been employed to estimate the parity-violating energy contribution due to electroweak interaction in the vicinity of the transition point of a chemical reaction path starting from achiral reagents and producing the chiral CHFClBr molecule. The calculations demonstrate that (i) the S enantiomer is a reaction product more stable than its minor image by approximate to1 X 10(-17) hartree; (ii) in the transition state of the reaction, the chiral activated complex evolving toward the S-CHFClBr species is more stable, by approximate to2.3 X 10(-17) hartree, than the enantiomeric activated complex that would yield the R-CHFClBr species. These results suggest that kinetic effects at work during chemical syntheses of chiral molecules might be more significant than the different thermodynamical stability of the mio mirror-image reaction products in determining the final; configuration and to explain homochirality.
Parity-violating effects in asymmetric chemical reactions: A theoretical study on the CHFClBr molecule / Soncini, A.; Ligabue, A.; Lazzeretti, Paolo; Zanasi, Riccardo. - In: PHYSICAL REVIEW E. - ISSN 1063-651X. - STAMPA. - 62:6(2000), pp. 8395-8399. [10.1103/PhysRevE.62.8395]
Parity-violating effects in asymmetric chemical reactions: A theoretical study on the CHFClBr molecule
Ligabue A.;LAZZERETTI, Paolo;ZANASI, Riccardo
2000
Abstract
A coupled Hartree-Fock procedure has been employed to estimate the parity-violating energy contribution due to electroweak interaction in the vicinity of the transition point of a chemical reaction path starting from achiral reagents and producing the chiral CHFClBr molecule. The calculations demonstrate that (i) the S enantiomer is a reaction product more stable than its minor image by approximate to1 X 10(-17) hartree; (ii) in the transition state of the reaction, the chiral activated complex evolving toward the S-CHFClBr species is more stable, by approximate to2.3 X 10(-17) hartree, than the enantiomeric activated complex that would yield the R-CHFClBr species. These results suggest that kinetic effects at work during chemical syntheses of chiral molecules might be more significant than the different thermodynamical stability of the mio mirror-image reaction products in determining the final; configuration and to explain homochirality.
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
