3-DIMENSIONAL CRYSTAL ORBITAL CALCULATIONS ON MONONUCLEOTIDE CRYSTALLOHYDRATES .2. DIPROTONATED MONONUCLEOTIDES

Ab Initio crystal orbital calculations on three-dimensional crystals/c rystallohydrates of a number of diprotonated mononucleotides have been performed using the CRYSTAL92 routine package. The present results he lp to gain a deeper insight into the physical mechanisms of nucleic ac id semiconductivity, as well as into the essence of intermolecular int eractions and solvent effects in solid-state samples of nucleic acids. (C) 1995 John Wiley & Sons, Inc.