Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength

In this work, we tentatively propose that the hydrogen-bonding strength E HB (referring to the minimal hydrogen-bonding energy) and its corresponding hydrogen-bond (HB) distance (referring to the optimal HB distance d HB) for simple mono-HB systems have an exponential relationship on the basis of MP...

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Veröffentlicht in:	Journal of chemical information and modeling 2017-07, Vol.57 (7), p.1535-1547
Hauptverfasser:	Zheng, Suqing, Xu, Shaofang, Wang, Guitao, Tang, Qing, Jiang, Xiaonan, Li, Zhanting, Xu, Yong, Wang, Renxiao, Lin, Fu
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Chemical bonds Drug Evaluation, Preclinical Energy Hydrogen Bonding Hydrogen bonds Hydrogen-based energy Models, Molecular Molecular Conformation Quantum Theory Thermodynamics Visual fields
Online-Zugang:	Volltext
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