Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1252123 | Vibrational Spectroscopy | 2009 | 5 Pages |
Abstract
Single and dual substituent correlation analysis were applied to study transmission of substituent effects on IR carbonyl and thiocarbonyl stretching frequencies of 4-substituted phenyl-4,5-dihydrobenzo [f] [1,4] oxazepin-3 (2H)-ones (5a–n) and -thiones (6a–n). The substituent effects were estimated on the basis of results of the statistical analysis. The differences among the regression coefficients were discussed in terms of the relative importance of the substituent field and resonance effects. For a better understanding of the results, density functional theory (DFT) calculations were performed to determine the preferred geometry and to calculate the theoretical carbonyl and thiocarbonyl stretching frequencies.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Hikmet Agirbas, Berat Kemal, Seda Sagdinc, Sevim Bilgic,