Lesyng B, Jeffrey G A, Maluszynska H
Department of Crystallography, University of Pittsburgh, PA 15260.
Acta Crystallogr B. 1988 Apr 1;44 ( Pt 2):193-8. doi: 10.1107/s0108768187011170.
The probability distributions of the N-H...O = C and O-H...O = C hydrogen-bond lengths observed in the crystal structures of the purines, pyrimidines, nucleosides and nucleotides have been fitted to a one-dimensional hydrogen-bond potential-energy function. In order to obtain a quantitative correspondence between the experimental and theoretical distributions, it is necessary to include with the usual hydrogen-bond-type potential-energy function, an effective crystal-packing force and two thermodynamical parameters of the crystal lattice, the Debye temperature and the Gruneisen constant.
在嘌呤、嘧啶、核苷和核苷酸晶体结构中观察到的N-H...O = C和O-H...O = C氢键长度的概率分布已被拟合到一维氢键势能函数中。为了在实验和理论分布之间获得定量对应关系，有必要在通常的氢键型势能函数中纳入有效晶体堆积力以及晶格的两个热力学参数，即德拜温度和格鲁涅森常数。
