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Dheeraj K. Singh, Shivangi Mishra, Animesh K. Ojha, Sunil K. Srivastava, S. Schlücker, B. P. Asthana, J. Popp and Ranjan K. Singh Hydrogen bonding in different pyrimidine–methanol clusters probed by polarized Raman spectroscopy and DFT calculations Journal of Raman Spectroscopy 42

Version of Record online: 2 AUG 2010 | DOI: 10.1002/jrs.2744

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Vibrational spectroscopic analysis on hydrogen bonding between pyrimidine (Pd) with methanol (M) comprises both experimental Raman spectra and density functional theory (DFT) calculations on structures and vibrational spectra of various Pd/M complexes with varying solvent content. Polarized Raman spectra in the region 970–1020 cm−1 for binary mixtures of (Pd + M) at 28 different mole fractions were recorded. The results of DFT calculations on structures and vibrational spectra of neat Pd and eight Pd/M complexes were used for interpreting the experimental results. Finally, a spectra–structure correlation for different cluster subgroups was obtained.

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