Resonance Raman spectra for purine

Majoube, M.; Millié, P.; Chinsky, L.; Turpin, Pierre‐Yves; Vergoten, Gérard

doi:10.1016/0022-2860(95)08896-4

Cited by 32 publications

(39 citation statements)

References 17 publications

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“…Earlier Majoube et al have acquired resonance Raman spectrum of purine in aqueous solution at 257 nm and concluded that the N7H tautomer of purine is dominant whereas in the gas phase N9H tautomer dominates [28]. They assigned the observed spectrum on the basis of the computed spectrum obtained at ab initio 3-21G level followed by normal mode analysis at the same level [29].…”

Section: Resultsmentioning

confidence: 99%

Solution structure of ligands involved in purine salvage pathway

Karnawat

Puranik

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Resultsmentioning

confidence: 99%

Solution structure of ligands involved in purine salvage pathway

Karnawat

Puranik

2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The third normal mode addressed in this part is mode 84 (in-plane bending vibration of C8-H34 bond in slight coupling with stretching vibrations of purine ring and N7-C10 bond), and the strong Raman band at 1215 cm −1 as well as the strong IR band at 1218 cm −1 are our assignments proposed for this mode; in the case of bare purine, the IR bands at 1228 and 1227 cm −1 [50,51] and the Raman band at 1234 cm −1 [52] are the corresponding fundamentals and indicate a red shift between 12 and 19 cm −1 . As clearly seen from and N7-C10 bonds), a ring stretching vibration of the purine moiety, is the fifth normal mode addressed in this part, and the strong Raman band at 1320 cm −1 is our assignment proposed for this mode; in the case of bare purine, the three bands at 1335, 1332 (IR) [50,51] and 1334 cm −1 (Raman) [52] are the corresponding fundamentals and indicate a red shift about 15 cm −1 arising from the substitution effect. A similar result has been obtained for mode 119 (in-phase stretching vibrations of C8-N9, C1-C2, C5-N4 and C3-N13 bonds in coupling with deformation vibration of purine ring), which is assigned to the strong IR band at 1539 cm −1 ; in the case of bare purine, the corresponding fundamental band is The fundamental bands involved in rms calculations have been italicized.…”

Section: Isolated Group Vibrations Of the Purine Moietymentioning

confidence: 62%

DFT and MP2 based quantum mechanical calculations and a theoretical vibrational spectroscopic investigation on roscovitine, a potential drug to treat cancers

Balci

Akkaya

Akyüz

et al. 2010

J Raman Spectroscopy

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Theoretically possible stable conformers of free roscovitine molecule in its electronic ground state were searched by means of molecular dynamics and energy minimization calculations performed using the MM2 force field. Afterwards, geometry optimization and thermochemistry calculations were carried out at room temperature for each of the found minimum-energy conformers using the MP2 and DFT based electronic structure methods and different Pople-style basis sets. The results obtained from these calculations confirmed that the strong intramolecular hydrogen bonding between the purine-nitrogen and hydroxyl-hydrogen atoms plays an important role on the rigidity of roscovitine molecule and causes a dramatic reduction in the number of the possible stable conformers of this molecule at room temperature. Furthermore, the same calculation results also revealed that two of the found seven stable conformers are considerably more favorable in energy than the others and thus dominate the experimental room-temperature spectra of the molecule. In the light of the theoretical vibrational spectral data obtained for these two conformers, a successful assignment of the fundamental bands observed in the experimental IR and Raman spectra recorded at room temperature for solid roscovitine and for its ethanol solution is given, and the effects of the substitution and intramolecular hydrogen bonding on the fundamental bands associated with purine and phenyl group vibrations are discussed in detail. In the fitting of the calculated harmonic wavenumbers to the corresponding experimental wavenumbers, two different scaling procedures, called 'dual scale factors' and 'Scaled Quantum Mechanical Force Field (SQM FF) methodology', were applied independently. Both procedures yielded results generally in good agreement with the experiment; however, the SQM FF methodology proved its superiority over the other.

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“…The bands of weak or medium intensity found between 1592 and 1610 cm À1 relate to the m(C@N) aromatic vibration. The bands found at 2835-3009 cm À1 and 3048-3142 cm À1 belong to the m(C aliphatic AH), and m(C aromatic AH) vibration, respectively [34][35][36].…”

Section: Ft-ir and Raman Spectroscopymentioning

confidence: 99%