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Structural and Spectroscopic Studies on 2-Pyranones by Pallavi Thul; V.P. Gupta; V.J. Ram; Poonam Tandon is a Chemistry article available to read on EtoBox.
What is Structural and Spectroscopic Studies on 2-Pyranones about?
Experimental methods of infrared, Raman and electronic absorption spectroscopy and DFT calculations using B3LYP functionals and 6-31G\*\* and 6-311++G\*\* basis sets have been used to understand the structural and spectral characteristics of 2-pyranones, 6-phenyl-4-methylsulfanyl-2-oxo-2H-pyran and 6-phenyl-4-methylsulfanyl-2-oxo-2H-pyran-3-carbonitrile in the electronic ground (S(0)) and first excited (S(1)) states. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Based on TD-DFT calculations using 6-31+G\*\*5D basis set, an assignment of absorption peaks in the UV-VIS region has been suggested. The S(1) state is found to be a (1)(pi,pi\*) state. A complete vibrational analysis has been attempted on the basis of experimental infrared and Raman spectra and calculated frequency and intensity of the vibrational bands and potential energy distribution over the internal coordinates. Characteristic vibrational bands of the 2-pyranone ring and methylsulfanyl and carbonyl groups have been identified.
Who reads Structural and Spectroscopic Studies on 2-Pyranones?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Pallavi Thul; V.P. Gupta; V.J. Ram; Poonam Tandon
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Pergamon Press Ltd.; Elsevier BV (ISSN 1386-1425)
- Published
- 2010
- Language
- EN
- Field
- Chemistry (Physical Sciences)