NDLI: Vibrational analysis, conformational stability, force constants, internal rotation barriers, MP2=full and DFT calculations of 1,3-dimethyluracil tautomers

Content Provider	Springer Nature Link
Author	Soliman, U. A.
Copyright Year	2016
Abstract	The molecular structure of 1,3-dimethyluracil (C$_{6}$H$_{8}$N$_{2}$O$_{2}$; 1,3-DMU) is studied theoretically and experimentally using Gaussian 98 calculations and different spectroscopic techniques. The vibrational spectrum for 1,3-DMU in the solid phase is recorded in the IR range 4000-400 cm$^{–1}$. Initially, in order to get the most stable structure, twelve structures were proposed for the titled compound as a result of the internal rotation of CH$_{3}$ around C–N bonds and keto-enol tautomerism. The single point energy and frequency calculations are obtained by MP2 (Full) and DFT/B3LYP methods with the 6-31G(d) basis set using the Gaussian 98 computation package. After the complete relaxation of twelve isolated isomers, the (diketo) tautomer was the only favored structure owing to its low energy relative to the other isomers and the prediction of real frequencies. This interpretation is supported by the recorded infrared spectrum that shows the presence of only the diketo tautomer. Aided by the normal coordinate analysis and potential energy distributions, a confident vibrational assignment of the fundamental frequencies is calculated. The results are discussed herein and compared with similar molecules whenever possible.
Starting Page	76
Ending Page	89
Page Count	14
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	57
Issue Number	1
e-ISSN	15738779
Language	English
Publisher	Pleiades Publishing
Publisher Date	2016-04-05
Publisher Place	Moscow
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	1,3-dimethyluracil normal coordinate analysis vibrational frequencies ab initio calculation internal rotation barriers Inorganic Chemistry Physical Chemistry Atomic, Molecular, Optical and Plasma Physics Atomic/Molecular Structure and Spectra Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Physical and Theoretical Chemistry Inorganic Chemistry

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