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Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?
Joint Authors
Misiak, Paweł
Dubis, Alina T.
Łapiński, Andrzej
Source
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-15, 15 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-05-02
Country of Publication
Egypt
No. of Pages
15
Main Subjects
Abstract EN
The formation of an intramolecular hydrogen bond in pyrrolo[1,2-a]pyrazin-1(2H)-one bicyclic diazoles was analyzed, and the influence of N-substitution on HB formation is discussed in this study.
B3LYP/aug-cc-pVDZ calculations were performed for the diazole, and the quantum theory of atoms in molecules (QTAIM) approach as well as the natural bond orbital (NBO) method was applied to analyze the strength of this interaction.
It was found that the intramolecular hydrogen bond that closes an extra ring between the C=O proton acceptor group and the CH proton donor, that is, C=O⋯H–C, influences the spectroscopic properties of pyrrolopyrazine bicyclic diazoles, particularly the carbonyl frequencies.
The influence of N-substitution on the aromaticity of heterocyclic rings is also discussed in this report.
American Psychological Association (APA)
Misiak, Paweł& Dubis, Alina T.& Łapiński, Andrzej. 2018. Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?. Journal of Spectroscopy،Vol. 2018, no. 2018, pp.1-15.
https://search.emarefa.net/detail/BIM-1202397
Modern Language Association (MLA)
Misiak, Paweł…[et al.]. Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?. Journal of Spectroscopy No. 2018 (2018), pp.1-15.
https://search.emarefa.net/detail/BIM-1202397
American Medical Association (AMA)
Misiak, Paweł& Dubis, Alina T.& Łapiński, Andrzej. Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?. Journal of Spectroscopy. 2018. Vol. 2018, no. 2018, pp.1-15.
https://search.emarefa.net/detail/BIM-1202397
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1202397