Affiliation:
1. Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China
2. Key Laboratory of Environmental Optics and Technology, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, P. R. China
Abstract
The structure and stability of the still experimentally unknown M +- C n H 2n+1 O 2 ( M = H , Li , Na , K ; n = 1 ~ 3) complexes were theoretically investigated via density function theory at the B3LYP/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level. The addition of alkali metal ions ( Li , Na , and K ) to C n H 2n+1 O 2 are found to form only one stable structure, while proton transfer reactions with C n H 2n+1 O 2 produce two isomers except for CH 3 CH 2 CH 2 O 2. The optimized geometries and Mulliken population analysis indicate that the M + ( M = Li , Na , K )- C n H 2n+1 O 2 complexes exist as ion-dipole molecules. Our prediction for the affinity energies of M + to C n H 2n+1 O 2 are 165.4, 178.0, 181.9 and 176.8 kcal/mol ( H +); 34.3, 36.4, 37.5, and 38.4 kcal/mol ( Li +); 24.4, 26.1, 26.9, and 27.5 kcal/mol ( Na +); and 17.5, 19.2, 19.6, and 20.0 kcal/mol ( K +), respectively. Thus, these values suggest that C n H 2n+1 O 2- M + ( M = H , Li , Na , K ) complexes could be detected as stable species in gas phase at room temperature by ion attachment mass spectrometry.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications