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1 edition of Prediction of vibrational spectra of 2-oxopyrimidine tautomers found in the catalog.

Prediction of vibrational spectra of 2-oxopyrimidine tautomers

by Pedro J. Zavala

  • 293 Want to read
  • 7 Currently reading

Published .
Written in English

    Subjects:
  • Pyrimidines,
  • Tautomerism,
  • Vibrational spectra

  • Edition Notes

    Statementby Pedro J. Zavala
    The Physical Object
    Paginationvii, 202 leaves :
    Number of Pages202
    ID Numbers
    Open LibraryOL25903017M
    OCLC/WorldCa19897756

      This video explains Vibrational Spectroscopy in HINDI. The topics covered in this videos are Harmonic and Anharmonic vibrations. • FOR MY HANDWRITTEN NOTES. UV radiation and reactive byproducts of cellular metabolism are constant threats to genomic stability. A frequent consequence is the oxidation of DNA nucleobases, especially guanine to 8-oxoguanosine. This highly mutagenic lesion can form base pairs with other nucleobases, does not significantly distort the DNA structure, and remains unnoticed by DNA by:

    The infrared spectra of pyridine and pyridined in the vapor state and of pyridine-2,6-d 2 and pyridine-3,5-d 2 in the liquid and vapor states have been Raman spectra of pyridined, pyridine-2,6-d 2, and pyridine-3,5-d 2 as liquids have also been obtained together with depolarization vapor band contours for pyridine support the assignment of Corrsin, Fax, and Lord Cited by: Vibrational spectra of C 2ν deuterium substituted pyridines. 4—pyridine-2,3,5,6-d 4 and pyridine-d 5. J Raman Spectrosc. ; doi: /jrs Suheyla Kurkcuoglu G, Kavlak I, Arslan T, Ogretir C. Theoretical studies on the molecular structure and vibrational spectra of some dimethyl substituted pyridine by: 4.

    Quantum Chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives Spectrochimica Acta, 58A, () DOI: /S(01) The spectrum therefore consists of transition energies corresponding to the distances of neighboring levels, as shown in g. 3. The wave numbers of those spectral lines can be calculated from a di erence in terms. = F(J0) F(J00) = BJ0(J0+ 1) BJ00(J00+ 1) = 2B(J00+ 1) The spectrum is made up of equidistant lines with a gap of 2Bin between. 5.


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Prediction of vibrational spectra of 2-oxopyrimidine tautomers by Pedro J. Zavala Download PDF EPUB FB2

Prediction of vibrational spectra of 2-oxopyrimidine tautomers. By Pedro J. Zavala. Abstract (Thesis) Thesis (Ph. D.)--University of Florida, (Bibliography) Includes bibliographical (Statement of Responsibility) by Pedro J. ZavalaAuthor: Pedro J. Zavala. Alcolea Palafox, V.K. Rastogi, A. Guerrero-Martínez, G.

Tardajos, H. Joe and J.K. Vats, Simulation of a tetramer form of 5-iodouracil: The vibrational spectra and molecular structure in the isolated and in the solid state by using DFT calculations, Vibrational Spectroscopy, 52, 2, (), ().Cited by: Journal of Molecular Structure, () Elsevier Science Publishers B.V., Amsterdam - Printed in The Netherlands QUANTITATIVE PREDICTION AND INTERPRETATION OF VIBRATIONAL SPECTRA OF ORGANO-PHOSPHORUS COMPOUNDS* Part I.

Phosphine oxide (H3P0) and phosphinous acid (HZPOH) WILLIS B. PERSON, JOZEF S. KWIATKOWSKI** and RODNEY J. Cited by: The aim of the present work is tautomerism, conformational analysis, study of IHB, prediction of structure and vibrational spectra (harmonic and anharmonic wavenumbers, and relative intensities for Raman and IR spectra) of cis-enol and keto forms of BrAA and their deuterated analogues, by: 7.

Vibrational spectra of N 2: An advanced undergraduate laboratory in atomic and molecular spectroscopy S. Bayrama) and M.

Freamatb) Physics Department, Miami University, Oxford, Ohio (Received 18 January ; accepted 12 May )File Size: 1MB. We present an experimental and theoretical investigation of the vibrational spectra of cytosine and protonated cytosine.

In addition, we study spectra of cytosine and protonated cytosine with the mass of N1−H hydrogen changed to the mass of the methyl group.

In this way the spectra of the heterocyclic part of cytidine are simulated. Spectral interpretation is based on the double harmonic Cited by: Two purine tautomers of 2-aminochloropurine (ACP), in labeled as N 9 H 10 and N 7 H 10, were investigated by vibrational spectroscopy and quantum chemical FT-IR and FT-Raman spectra of ACP have been recorded in the regions – cm −1 and – cm −1, measured spectra were interpreted by aid of a normal coordinate analysis following Cited by: Fundamentals of Rotation–Vibration Spectra Spectroscopy, Carrington Using Iterative Methods to Compute Vibrational Spectra, Tennyson High Accuracy Rotation–Vibration Calculations on Small Molecules, Boudon et al.

Spherical Top Theory and Molecular Spectra,Koppel¨ et al. Theory of the Jahn–Teller Effect and Field et al. Effective. The vibrational energy exchange within the molecule is studied by FT-IR and FT-Raman spectra, results obtained by spectra coincides each other and also agreed with simulated spectra.

According to NBO results, the charge transfer from lone pair of O 27 its acceptor bond orbital of O 26 C 23 gives the highest stabilization energy kJ/ by: 1.

The computational prediction of Raman and ROA spectra of charged histidine tautomers in aqueous solution. Physical Chemistry Chemical Physics18 (39), DOI: /C6CPF. Ewa D. Raczyńska, Mariusz Makowski, Małgorzata Hallmann, Beata by: Raman and infrared spectra, normal coordinate analysis and ab initio calculations of 4-Aminochloropyrimidinecarbonitrile.

(MP2) were carried out for structural and vibrational predictions. The computational approaches were tested and adapted by comparing the predicted spectra to results obtained by: 4. Request PDF | The Computational Prediction of Raman and ROA Spectra of Charged Histidine Tautomers in Aqueous Solution.

| Histidine is a key component of a. The vibrational spectra of monomeric diazines (pyrazine, pyrimidine and pyridazine) isolated in solid argon and of the neat crystalline phase of these compounds, at 10 K, are reported and discussed.

In high resolution spectra the vibrational lines in the near IR are resolved into a number of individual lines which are due to vibrational-rotational transitions. A detailed quantum mechanical analysis of simultaneous vibrational and rotational transitions shows that the rotational quantum number changes by during the vibrational transition.

2-amino pyridine derivatives have attracted considerable interest because they are useful precursors for the synthesis of a variety of heterocyclic compounds possessing a medicinal value.

In this work we aim to study both structural and electronic as well as high quality vibrational spectra for 2-aminomethylpyridine (2A3MP) and 2-aminomethylpyridine (2A4MP).Cited by: 4. Quantum-mechanical calculations of the intensity distribution in spectra of adenine tautomers: I.

Spectra of resonant hyper-Raman scattering. Optics and Spectroscopy(6), DOI: /SXCited by: Matrix isolation infrared studies of nucleic acid constituents. Experimental matrix-isolation and theoretical ab initio SCF molecular orbital studies of the infrared spectra of cytosine monomers.

Journal of the American Chemical Society(25), DOI: /jaaCited by:   Introduction. Each of the normal modes of vibration of heteronuclear diatomic molecules in the gas phase also contains closely-spaced ( cm-1 difference) energy states attributable to rotational transitions that accompany the vibrational transitions.

A molecule’s rotation can be affected by its vibrational transition because there is a change in bond length, so these rotational.

Vibrational Spectroscopy provides a vehicle for the publication of original research that focuses on vibrational spectroscopy. This covers infrared, near-infrared and Raman spectroscopies and publishes papers dealing with developments in applications, theory, techniques and instrumentation.

in Spectroscopy Part II: Assigning the Correct Tautomers Using NMR Spectral Predictors and IR Structure–Spectrum Verification Tools Because tautomers are closely related structural isomers, it can be difficult to identify distinguishing traits.

Specialized software can be used to accelerate the assignment and validation of proposed Size: KB. Multiple tautomers of cytosine identified and characterized by infrared laser spectroscopy in helium nanodroplets: Probing structure using vibrational transition moment angles March   AbstractComputational chemistry can be applied to vibrational spectroscopy in different ways, such as for a better characterization and assignment of all the bands of the experimental spectra, as a tool in the identification of the tautomers present in the gas phase and in the solid state through their spectra and for the simulation of the solid and liquid phase of a compound and the Cited by: 1.

The infrared ( cm-1) spectrum for 4-amino pyrimidinecarbonitrile (APC, C 5 H 4 N 4) was acquired in the solid addition, the 1 H and 13 C NMR spectra of APC were obtained in DMSO-d 6 along with its mass spectrum. Initially, six isomers were hypothesized and then investigated by means of DFT/B3LYP and MP2(full) quantum mechanical calculations using a 6 Cited by: 7.