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

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...

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Main Author:	Steve Scheiner
Format:	Article
Language:	English
Published:	MDPI AG 2015-08-01
Series:	Crystals
Subjects:	intramolecular H-bond amide B3LYP natural bond orbital (NBO)
Online Access:	http://www.mdpi.com/2073-4352/5/3/327

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spelling	doaj-b6c1f7c7dc734241bbc1958e19879e302020-11-24T21:40:49ZengMDPI AGCrystals2073-43522015-08-015332734510.3390/cryst5030327cryst5030327Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case StudySteve Scheiner0Department of Chemistry and Biochemistry, Utah State University, Logan, UT 84322-0300, USAQuantum 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.http://www.mdpi.com/2073-4352/5/3/327intramolecular H-bondamideB3LYPnatural bond orbital (NBO)
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Steve Scheiner
spellingShingle	Steve Scheiner Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study Crystals intramolecular H-bond amide B3LYP natural bond orbital (NBO)
author_facet	Steve Scheiner
author_sort	Steve Scheiner
title	Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study
title_short	Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study
title_full	Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study
title_fullStr	Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study
title_full_unstemmed	Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study
title_sort	dissection of the factors affecting formation of a ch∙∙∙o h-bond. a case study
publisher	MDPI AG
series	Crystals
issn	2073-4352
publishDate	2015-08-01
description	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.
topic	intramolecular H-bond amide B3LYP natural bond orbital (NBO)
url	http://www.mdpi.com/2073-4352/5/3/327
work_keys_str_mv	AT stevescheiner dissectionofthefactorsaffectingformationofachohbondacasestudy
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Dissection of the Factors Affecting Formation of a CH∙∙∙O H-Bond. A Case Study

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