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Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form
in Computing LettersSearch for other papers by Marek Boczar in
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Theoretical model for vibrational interactions in the hydrogen bonds in molecular crystals with four molecules forming two centrosymmetric dimers in the unit cell is presented. The model takes into account anharmonic-type couplings between the high-frequency N-H(D) and the low-frequency N•••O stretching vibrations in each hydrogen bond, resonance interactions (Davydov coupling) between equivalent hydrogen bonds in each dimer, resonance interdimer interactions within an unit cell and Fermi resonance between the N-H(D) stretching fundamental and the first overtone of the N-H(D) in-plane bending vibrations. The vibrational Hamiltonian, selection rules, and expressions for the integral properties of an absorption spectrum are derived. The model is used for theoretical simulation of the νs stretching bands of 1-methylthymine and its ND derivative at 300 K. The effect of deuteration is successfully reproduced by our model.
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| Insgesamt | Letzte 365 Tage | In den letzten 30 Tagen | |
|---|---|---|---|
| Aufrufe von Kurzbeschreibungen | 215 | 90 | 2 |
| Gesamttextansichten | 3 | 0 | 0 |
| PDF-Downloads | 5 | 0 | 0 |
Theoretical Modeling of the N-H and N-D Stretching Bands of Hydrogen-Bonded 1-Methylthymine Crystal and Its Deuterated Form
in Computing LettersSearch for other papers by Marek Boczar in
Current site
Google Scholar
PubMed
Search for other papers by Łukasz Boda in
Current site
Google Scholar
PubMed
Search for other papers by Marek J. Wójcik in
Current site
Google Scholar
PubMed
Theoretical model for vibrational interactions in the hydrogen bonds in molecular crystals with four molecules forming two centrosymmetric dimers in the unit cell is presented. The model takes into account anharmonic-type couplings between the high-frequency N-H(D) and the low-frequency N•••O stretching vibrations in each hydrogen bond, resonance interactions (Davydov coupling) between equivalent hydrogen bonds in each dimer, resonance interdimer interactions within an unit cell and Fermi resonance between the N-H(D) stretching fundamental and the first overtone of the N-H(D) in-plane bending vibrations. The vibrational Hamiltonian, selection rules, and expressions for the integral properties of an absorption spectrum are derived. The model is used for theoretical simulation of the νs stretching bands of 1-methylthymine and its ND derivative at 300 K. The effect of deuteration is successfully reproduced by our model.
| Insgesamt | Letzte 365 Tage | In den letzten 30 Tagen | |
|---|---|---|---|
| Aufrufe von Kurzbeschreibungen | 215 | 90 | 2 |
| Gesamttextansichten | 3 | 0 | 0 |
| PDF-Downloads | 5 | 0 | 0 |
