Abstract
AbstractA normal‐mode analysis of a nucleic base pair model, 1‐methylcytosine–9‐ethylguanine in the crystal state was performed in order to analyse the degree of participation of the intra‐ or intermolecular hydrogen bonds in the vibrational modes. The base pair model compound crystallizes in the P1 space group (triclinic system with two molecules per unit cell); 125 adjacent cells were necessary to take into account the intramolecular hydrogen bonds. A General Valence Force Field was derived from previous studies on nucleosides. Comparison with experimental vibrational studies allows a good assignment of the observed bands. Mixing of the intra‐ and intermolecular hydrogen bond vibrational modes with the internal modes is observed over a large range of frequencies.
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