Event Title
Theoretical Investigation of Internal Rotation Barriers of 4-(Dimethylaminocinnamaldehyde)
Faculty Sponsor
James J. Diamond
Location
Jereld R. Nicholson Library
Date
5-11-2012 3:00 PM
End Date
5-11-2012 4:30 PM
Subject Area
Chemistry (general)
Description
Theoretical study on 4-dimethylaminocinnamaldehyde was done analyzing the barriers of rotation and interpretation of its Raman spectrum. B3LYP Density functional with basis sets up to 6-31G ** with additional f and d functions on C, N, O, and H respectively, calculations were performed. Results indicate trans conformation of the molecule had the lowest energy. Vibrational modes of interest were noted around 500, 1192, 1263, 1316, 1547, and 1608 cm-1. Observed strong enhancement at noted frequencies can be further studied in determining the molecule with other subatomic particles (Ag colloids).
Recommended Citation
Namazi, Daniel D. and Diamond, James J., "Theoretical Investigation of Internal Rotation Barriers of 4-(Dimethylaminocinnamaldehyde)" (2012). Science and Social Sciences. Event. Submission 30.
https://digitalcommons.linfield.edu/studsymp_sci/2012/all/30
Theoretical Investigation of Internal Rotation Barriers of 4-(Dimethylaminocinnamaldehyde)
Jereld R. Nicholson Library
Theoretical study on 4-dimethylaminocinnamaldehyde was done analyzing the barriers of rotation and interpretation of its Raman spectrum. B3LYP Density functional with basis sets up to 6-31G ** with additional f and d functions on C, N, O, and H respectively, calculations were performed. Results indicate trans conformation of the molecule had the lowest energy. Vibrational modes of interest were noted around 500, 1192, 1263, 1316, 1547, and 1608 cm-1. Observed strong enhancement at noted frequencies can be further studied in determining the molecule with other subatomic particles (Ag colloids).