3-DIMENSIONAL CRYSTAL ORBITAL CALCULATIONS ON MONONUCLEOTIDE CRYSTALLOHYDRATES .1. SODIUM MONONUCLEOTIDE CRYSTALLOHYDRATES

Crystal-orbital calculations on the three-dimensional disodium deoxygu anosine-5'monophosphate tetrahydrate, disodium uridine-3'-monophosphat e tetrahydrate, monosodium monoprotonated deoxyadenosine-5' monophosph ate hexahydrate, and disodium deoxycytidine-5'-monophosphate heptahydr ate crystallohydrates were carried out in a Hartree-Fock all-valence-e lectron approximation using the CRYSTAL92 routine package. The first, the second, and the last compounds were found to be insulators, wherea s the third one should be considered a two-dimensional semiconductor. The structural basis for these findings is discussed, with special ref erence to the semiconductivity and intermolecular interactions in soli d-state samples of polymeric nucleic acids. (C) 1996 John Wiley & Sons , Inc.