PROTON AND ALKALI METAL IONS ATTACHED TO ALKYLPEROXYL RADICALS: STRUCTURE AND STABILITY OF M+-CnH2n+1O2 (M = H, Li, Na, K; n = 1 ~ 3) COMPLEXES

Author:

CHENG SHUANG12,LI HAIYANG12,LIU YING12,LIANG JUN12,PEI KEMEI12,NIU DONGMEI12

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

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3