Abstract
The structure, spectroscopic, thermodynamic, and electronic properties of zoledronic acid (ZL, 1-hydroxy- 2-(1H-imidazol-1-yl)ethane-1,1-diyldiphosphonic acid), typical third-generation nitrogen-containing bisphosphonates (N-BPs), have been investigated systematically. Six conformations are taken into account, including three unprotonated and three protonated structures. They are optimized by four different density functional theory (DFT) methods combined with four different basis sets to evaluate their performance in predicting the structural and spectral features of ZL. Thermodynamic properties are calculated based on the harmonic vibrational analysis, including the standard heat capacity (C 0p,m ), entropy (S 0m ), and enthalpy (S 0m ). The 1H and 13C NMR chemical shifts are calculated using the GIAO method and compared with the experimental data. Molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses are also performed to study the electronic characteristics of the title compound.
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Original Russian Text © 2015 Q. Z. Liu, Y. Wang, L. Qiu, T. F. Wang, S. N. Luo, H. L. Yuan, J. G. Lin.
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 56, No. 7, pp. 1377-1388, November-December, 2015.
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Liu, Q.Z., Wang, Y., Qiu, L. et al. Theoretical studies on the structural, spectroscopic, thermodynamic, and electronic properties of zoledronic acid. J Struct Chem 56, 1313–1324 (2015). https://doi.org/10.1134/S0022476615070124
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DOI: https://doi.org/10.1134/S0022476615070124