Author/Authors :
Qu، نويسنده , , Zheng-wang and Zhu، نويسنده , , Hui and Ma، نويسنده , , Shu-hua and Xu، نويسنده , , Hong and Zhang، نويسنده , , Rubo and Zhang، نويسنده , , Xing-kang and Zhang، نويسنده , , Qi-yuan، نويسنده ,
Abstract :
Three proton transfer (PT) reactions (a) HC(H)CH++C2H2→C2H2+HC(H)CH+, (b) HC(H)CH++C2H4→C2H2+H2C(H)CH2+, and (c) H2C(H)CH2++C2H4→C2H4+H2C(H)CH2+ are theoretically studied. High-level calculations show that the electron correlation plays a crucial role in such processes. The direct π-attack PT mechanism in the cross arrangement is revealed, and symmetrical and asymmetrical PT pathways are suggested between the proton-bound C2H2 and C2H2 (or C2H4 ) moieties and between two proton-bound C2H4 moieties, respectively. This study may provide the first theoretical results on the π-proton-donor to π-acceptor PT systems.
