Computational support for the suggested contribution of C—H⋯O=C interactions to the stability of nucleic acid base pairs
Acta Crystallographica Section D
Volume 53, Issue 3, pages 345–347, May 1997
How to Cite
Starikov, E. B. and Steiner, T. (1997), Computational support for the suggested contribution of C—H⋯O=C interactions to the stability of nucleic acid base pairs. Acta Crystallographica Section D, 53: 345–347. doi: 10.1107/S0907444997002308
- Cited By
Ab inito quantum chemical calculations are performed to quantify the stabilizing role of long C—H···O=C contacts in nucleic acid base pairing, which was suggested by Leonard, McAuley-Hecht, Brown & Hunter [(1995). Acta Cryst. D51, 136–139]. For the Watson-Crick adenine-uracil pair, a contribution of about 6% to the total bond energy is obtained. This weakly bonding effect is primarily a result of electrostatic attraction between the total positive charge of adenine C(2)—H and the negative end of the dipole uracil O(2)=C.