Publishing House SB RAS:

Publishing House SB RAS:

Address of the Publishing House SB RAS:
Morskoy pr. 2, 630090 Novosibirsk, Russia



Advanced Search

Journal of Structural Chemistry

2010 year, number 5

CORRELATION BETWEEN BOND LENGTHS IN OHN AND OHCl HYDROGEN BRIDGES

E. G. Tarakanova, G. V. Yukhnevich
Keywords: hydrogen bridge, H-bond length, quantum chemical calculation
Pages: 846-852

Abstract

The formula has previously been proposed and successfully tested in the description of the experimental data for OHN fragments. It characterizes the correlation between bond lengths in hydrogen bridges formed by different atoms (XHY). Here bXHX, bYHY are the dimension coefficients unambiguously determined based on the average XH, YH bond lengths in free molecules ( and ) and bond lengths in symmetric X…H…X, Y…H…Y hydrogen bridges. The present work analyzes the applicability of this formula to describe dependences between parameters of OHN и OHCl fragments calculated by density functional theory (B3LYP/6-31++G(d,p)) in neutral, positively and negatively charged molecular complexes. It is shown to well reproduce the correlation between bond lengths in hydrogen bridges close to linear ones, and hence, it may be used to solve a wide range of problems, in particular, when single crystal X-ray diffraction is unable to localize the position of the central proton.