Group contribution model for estimates of electron correlation energies of linear alkyl alcohols

PHYS 438

Weijiang Si,, School of Chemical Engineering, Shandong University of Technology, 12 Zhangzhou Rd., Zhangdian, Zibo, 255049, China
According to the definition of correlation energy contribution of a functional group, the correlation energy contributions of CH3-, -CH2- and HO- groups in CH3(CH2)mOH (m=0-4) systems are calculated and studied at MP2-OPT2/6-311++G(d) level. The results indicate that though the correlation energy contributions of CH3-, -CH2- and HO- groups show somewhat dependence on the length of chain in molecule, the -CH2- group at more distant position far from CH3- and HO- groups can be considered as the “standard” methylene group and the value of Ecorr(-CH2-) is transferable in CH3(CH2)mOH systems. The excellent fitting relationship between the total correlation energy and the number of methylene groups shows that the total correlation energy is a linear function of the number of methylene groups in the system. Therefore the total correlation energies of large linear alkyl alcohols can be reproduced and predicted by using the group contribution model with substantial saving in computational time.


Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006