首页 | 本学科首页   官方微博 | 高级检索  
     


The ground state basicities of a series of substituted crotonaldehyde
Authors:S. Pandit   D. De  B.R. De  
Affiliation:aDepartment of Chemistry and Chemical Technology, Vidyasagar University, Midnapore 721 102, West Bengal, India
Abstract:DFT (B3LYP 6-31G(d)) calculations with complete geometry optimizations are carried out on a series of substituted crotonaldehyde and their O-protonated counterparts. The gas phase O-protonation turns out to be exothermic case and the local stereochemical disposition of the proton is found to be almost the same in each case. The presence of substituent is seen to cause very little change of the protonation energies (PE) relative to the unsubstituted crotonaldehyde. Electron releasing substituents increase PE by 0.002–0.004 hartree and the electron withdrawing substituents decrease it by 0.01 hartree. Computed protonation energies are sought to be correlated with a number of computed system parameters such as the net charge on the carbonyl oxygen, charge on the proton of the unprotonated and the protonated species.
Keywords:Crotonaldehyde     smCaps"  >gaussian   B3LYP DFT   Gas phase
本文献已被 ScienceDirect 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号