Three-dimensional crystal-orbital calculations on crystallohydrates of mononucleotide salts. III. Valence-split basis sets

摘要

Crystal-orbital calculations on the three-dimensional sodium, potassium, and calcium salts of different mononucleotides were carried.out in the Hartree-Fock all-electron approximation with valence-split basis sets using the CRYSTAL 92 routine package. All the compounds under study were found to be insulators. The effect-of counterion identity and hydration on the electron distribution in mononucleotides is discussed with special reference to solid-state samples of polymeric nucleic acids. (C) 1998 John Wiley & Sons, Inc. Int J Quant Chem 69:209-217, 1998. [References: 21]