Conformational equilibria and interaction preference in the complex of isoprene-maleic anhydride.
Phys Chem Chem Phys
; 25(40): 27798-27804, 2023 Oct 18.
Article
em En
| MEDLINE
| ID: mdl-37814807
ABSTRACT
The rotational spectrum of the isoprene-maleic anhydride complex has been investigated by pulsed jet Fourier transform microwave spectroscopy and interpreted with complementary quantum chemical calculations. Theoretical predictions have yielded four plausible isomers, all residing within an energy window of 12 kJ mol-1. However, two distinct isomers characterized by a π-π stacked configuration have been experimentally observed in pulsed jets, which have differed in the orientation of isoprene over maleic anhydride. The relative population ratio of the two detected isomers has been estimated to be NI/NII ≈ 3/1 from rigorous measurements of the relative intensity on a set of µc-type transitions. Remarkably, this study underscores the pivotal role played by the interaction between the CîC bonding orbital (π) of isoprene and the CîC antibonding orbital (π*) of maleic anhydride in stabilizing the target complex.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Aspecto:
Patient_preference
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2023
Tipo de documento:
Article
País de afiliação:
China