Application of Gaussian Software in Education of Infrared Spectroscopy: Solvation Effect
LIU Jia1,2,3, ZHUANG Dan-Ling1,2, CAI Kai-Cong1,2,3
1. College of Chemistry and Materials Science, Fujian Normal University, Fuzhou 350007, China;
2. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, China;
3. Fujian Provincial Key Laboratory of Featured Materials in Biochemical Industry, Ningde Normal University, Ningde 352100, China
Abstract The Gaussian software was introduced for the interpretation of the solvation effect on the vibrational feature of specific group in the molecule. Structural optimization and infrared spectrum calculations were performed for N-methylacetamide and acetonitrile in different solvation environments, respectively. The results show that the solvent induced frequency shifts of specific vibrational motion are according to the interactions between solute and the solvents with different polarity. The correlations among the solvation environments, molecular structure, and the frequency shift revealed by Gaussian calculations are quite helpful for the students' understanding about the solvation effect on the infrared frequency shift, and also for the improvement of class teaching, and further inspiring the students' motivation in learning.
LIU Jia, ZHUANG Dan-Ling, CAI Kai-Cong. Application of Gaussian Software in Education of Infrared Spectroscopy: Solvation Effect[J]. Chinese Journal of Chemical Education, 2018, 39(10): 65-68.
