3-DIMENSIONAL CRYSTAL-ORBITAL CALCULATIONS ON CRYSTALLOHYDRATES OF MONONUCLEOTIDE SALTS - III - VALENCE-SPLIT BASIS-SETS

Crystal-orbital calculations on the three-dimensional sodium, potassiu m, and calcium salts of different mononucleotides were carried.out in the Hartree-Fock all-electron approximation with valence-split basis s ets using the CRYSTAL 92 routine package. All the compounds under stud y were found to be insulators. The effect-of counterion identity and h ydration on the electron distribution in mononucleotides is discussed with special reference to solid-state samples of polymeric nucleic aci ds. (C) 1998 John Wiley & Sons, Inc. Int J Quant Chem 69:209-217, 1998 .