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Crystals 2015, 5(3), 327-345;

Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study

Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322-0300, USA
Academic Editor: Sławomir J. Grabowski
Received: 24 July 2015 / Revised: 14 August 2015 / Accepted: 19 August 2015 / Published: 25 August 2015
(This article belongs to the Special Issue Analysis of Hydrogen Bonds in Crystals)
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Quantum calculations are used to examine how various constituent components of a large molecule contribute to the formation of an internal CH∙∙∙O H-bond. Such a bond is present in the interaction between two amide units, connected together by a series of functional groups. Each group is removed one at a time, so as to monitor the effect of each upon the H-bond, and thereby learn the bare essentials that are necessary for its formation, as well as how its presence affects the overall molecular structure. Also studied is the perturbation caused by change in the length of the aliphatic chain connecting the two amide groups. The energy of the CH∙∙∙O H-bond is calculated directly, as is the rigidity of the entire molecular framework. View Full-Text
Keywords: intramolecular H-bond; amide; B3LYP; natural bond orbital (NBO) intramolecular H-bond; amide; B3LYP; natural bond orbital (NBO)

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Scheiner, S. Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study. Crystals 2015, 5, 327-345.

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