期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 38, 页码 10367-10375出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp905701p
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资金
- DGICYT
- Govern Balear of Spain [CTQ2008-00841/BQU, PCTIB-2005GC3-08]
- MICINN of Spain
In this article, we report a high-level theoretical study (SCS-RI-MP2(full)/aug-cc-pVTZ) that deals with the substituent effect of the ethynyl group on ion-pi interactions in 1,3,5-triethynylbenzene systems. The ethynyl group is able to act as an electron-withdrawing group, thus favoring the anion-pi interaction. Unexpectedly, it has little influence on the cation-pi interaction. This behavior has been studied by examining the geometrical and energetic features of the complexes, AIM, and charge analyses and partitioning the interaction energy. The simultaneous interaction of 1,3,5-triethynylbenzene with cations and anions by opposite sides of the ring has also been studied.
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