Structural studies on Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene.  An UV, IR, NMR and DFT study. A mini-review

Poul Erik Hansen; Jens Spanget-Larsen

doi:10.1016/j.molstruc.2016.04.075

Structural studies on Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene. An UV, IR, NMR and DFT study. A mini-review

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Abstract

Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene are chosen as an exemplary case for tautomeric Mannich bases. Molecular structures are calculated. OH stretching frequencies are rationalized based on DFT calculations. Intrinsic deuterium isotope effects on ¹³C chemical shifts in the M-form are estimated based on OH bond lengths. The observed deuterium isotope effects on ¹³C chemical shifts are demonstrated to be largely of equilibrium type except at ambient temperatures.

Originalsprog	Engelsk
Tidsskrift	Journal of Molecular Structure: THEOCHEM
Vol/bind	1119
Sider (fra-til)	235-239
Antal sider	5
ISSN	0166-1280
DOI	https://doi.org/10.1016/j.molstruc.2016.04.075
Status	Udgivet - 28 apr. 2016

Emneord

DFT calculations
Infra Red
Mannich base

Link til dokument

10.1016/j.molstruc.2016.04.075

Structural studies on Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene. An UV, IR, NMR and DFT studyAccepteret manuskript, 189 KBLicens: CC BY-NC-ND

Citer dette

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abstract = "Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene are chosen as an exemplary case for tautomeric Mannich bases. Molecular structures are calculated. OH stretching frequencies are rationalized based on DFT calculations. Intrinsic deuterium isotope effects on 13C chemical shifts in the M-form are estimated based on OH bond lengths. The observed deuterium isotope effects on 13C chemical shifts are demonstrated to be largely of equilibrium type except at ambient temperatures.",

keywords = "DFT calculations, Infra Red, Mannich base, DFT calculations, Mannich bases, OH stretching frequencies, Tautomerism, pKa differences",

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AB - Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene are chosen as an exemplary case for tautomeric Mannich bases. Molecular structures are calculated. OH stretching frequencies are rationalized based on DFT calculations. Intrinsic deuterium isotope effects on 13C chemical shifts in the M-form are estimated based on OH bond lengths. The observed deuterium isotope effects on 13C chemical shifts are demonstrated to be largely of equilibrium type except at ambient temperatures.

KW - DFT calculations

KW - Infra Red

KW - Mannich base

KW - DFT calculations

KW - Mannich bases

KW - OH stretching frequencies

KW - Tautomerism

KW - pKa differences

U2 - 10.1016/j.molstruc.2016.04.075

DO - 10.1016/j.molstruc.2016.04.075

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

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