The anisotropic effect of functional groups in 1H NMR spectra is the molecular response property of spatial nucleus independent chemical shifts (NICS)—Conformational equilibria of exo/endotetrahydrodicyclopentadiene derivatives

2011 ◽  
Vol 9 (4) ◽  
pp. 1098-1111 ◽  
Author(s):  
Erich Kleinpeter ◽  
Anica Lämmermann ◽  
Heiner Kühn
1999 ◽  
Vol 23 (1) ◽  
pp. 48-49
Author(s):  
Martín A. Iglesias Arteaga ◽  
Carlos S. Pérez Martinez ◽  
Roxana Pérez Gil ◽  
Francisco Coll Manchado

The assignment of 13C and 1H NMR signals of synthetic (25 R)-5α-spirostanes is presented; the main effects on chemical shifts due to substitution at C-23 are briefly discussed.


1990 ◽  
Vol 55 (8) ◽  
pp. 2019-2026 ◽  
Author(s):  
Jan Schraml ◽  
Václav Chvalovský ◽  
Harald Jancke ◽  
Peter Koehler ◽  
Mikhail F. Larin ◽  
...  

NMR Spectra of eight ortho substituted phenoxytrimethylsilanes, 2-X-C6H4-OSi(CH3)3 (X = Cl, Br, OCH3, NH2, NO2, OSi(CH3)3, CH3, and H), are reported. In contrast to analogous ortho substituted methoxybenzenes the 13C chemical shifts of C-2 and C-6 aromatic carbons do not exhibit consistent trends indicating different conformational preferences in the trimethylsiloxybenzenes. Under the influence of the ortho substituents the nuclei of OSi(CH3)3 group (29Si, 13C, and 1H) are deshielded; compounds with X = CH3 (and H) appear anomalous in this respect. It is argued that this proximity effect is not due to an interaction involving terminal methyl groups but involves the oxygen atom of the OSi(CH3)3 group; it is most likely due to an interaction with unshared electrons of the ortho substituent.


2020 ◽  
Author(s):  
Zachary Thammavongsy ◽  
Michael A. Morris ◽  
Renee Link

The 1H NMR Spectrum game, the first example of a team-based tabletop game focused on elucidating the structures of organic small molecules using 1H NMR spectra, was developed and deployed in a college level organic chemistry lecture course and laboratory course. The tabletop game was designed as a collaborative and competitive group activity to encourage multiple rounds of play to help students reinforce their 1H NMR spectra interpretation skills. While playing in either team-based or free-for-all mode, students analyzed the provided chemical shifts, splitting patterns, integrations, and molecular formula within a designated time limit to correctly deduce the structure associated with the 1H NMR spectrum. After playing the game, students in a lecture course and a laboratory course self-reported that they felt more comfortable solving 1H NMR spectroscopy questions, found the game to be an appealing study aid, and were able to complete multiple rounds of play to strengthen their skills in interpreting 1H NMR spectra. The 1H NMR Spectrum tabletop game may serve as an engaging and competitive group learning tool to supplement teaching on 1H NMR spectroscopy.


2020 ◽  
Author(s):  
Zachary Thammavongsy ◽  
Michael A. Morris ◽  
Renee Link

The 1H NMR Spectrum game, the first example of a team-based tabletop game focused on elucidating the structures of organic small molecules using 1H NMR spectra, was developed and deployed in a college level organic chemistry lecture course and laboratory course. The tabletop game was designed as a collaborative and competitive group activity to encourage multiple rounds of play to help students reinforce their 1H NMR spectra interpretation skills. While playing in either team-based or free-for-all mode, students analyzed the provided chemical shifts, splitting patterns, integrations, and molecular formula within a designated time limit to correctly deduce the structure associated with the 1H NMR spectrum. After playing the game, students in a lecture course and a laboratory course self-reported that they felt more comfortable solving 1H NMR spectroscopy questions, found the game to be an appealing study aid, and were able to complete multiple rounds of play to strengthen their skills in interpreting 1H NMR spectra. The 1H NMR Spectrum tabletop game may serve as an engaging and competitive group learning tool to supplement teaching on 1H NMR spectroscopy.


2018 ◽  
Vol 15 (8) ◽  
pp. 1171-1181 ◽  
Author(s):  
Mohamed A.M.A. Reheim ◽  
Ibrahim S.A. Hafiz ◽  
Hend S.E.A. Rady

Aim and Objective: In this study, a new series of iminopyrimidine derivatives were synthesized from the reaction of the key intermediate 2-imino-6-phenyl-2,3-dihydropyrimidin-4(5H)-one 4 with a variety of electrophilic and nucleophilic reagents under a variety of mild conditions. The structures of the newly synthesized compounds were characterized on the basis of their elemental analysis and spectroscopic data. The antimicrobial activity of this series was evaluated in vitro and they showed either weak or moderate activities. Materials and Methods: All melting points were measured using Akofler Block instrument and are uncorrected. IR spectra (KBr) were recorded on FTIR 5300 spectrometer (υ, cm-1). The 1H NMR spectra were recorded on a Varian Gemini spectrometer. The 1H NMR spectra were run at 400 MHz and 13C NMR spectra were run at 100 MHz in DMSO-d6 as a solvent. The chemical shifts are expressed in parts per million (ppm) by using tetramethylsilane (TMS) as an internal reference. 1000 EX mass spectrometer at 70 eV. The purity of synthesized compounds was checked by Thin Layer Chromatography (TLC) (aluminum sheets) using n-hexane, ethyl acetate (7:3, V/V) eluent. Elemental analysis was carried out by the Microanalytical Research Center, Faculty of Science, and Microanalytical Unit, Faculty of Pharmacy, Cairo University, Egypt. Conclusion: In conclusion, compounds 4, 5 and 12 were used as efficient precursors for the synthesis of new heterocycles including 2-imino-2,3-dihydropyrimidine moiety with expected biological activities.


1987 ◽  
Vol 52 (10) ◽  
pp. 2474-2481 ◽  
Author(s):  
Josef Jirman ◽  
Antonín Lyčka

A series of 1-acylated and 1,3-diacylated (acyl = acetyl or benzoyl) ureas and thioureas have been prepared and their proton-coupled and proton-decoupled 15N, 13C, and 1H NMR spectra have been measured. All the signals have been assigned. The 15N NMR chemical shifts in 1-acylated ureas and thioureas are shifted downfield as compared with δ(15N) of urea and thiourea, resp. This shift is greater for N-1 than for N-3 nitrogen atoms in both the series. When comparing acylureas and acylthioureas it is obvious from the Δδ(15N) differences that the CS group is better than CO group in transferring the electron-acceptor effect of acyl group. The proton-coupled 15N NMR spectra of the acylureas dissolved in hexadeuteriodimethyl sulphoxide exhibit a doublet of NH group and a triplet of NH2 group at 25 °C. At the same conditions the acylthioureas exhibit a doublet of NH group, the NH2 group signal being split into a doublet of doublets with different coupling constants 1J(15N, H). The greater one of these coupling constants is due to the s-trans proton with respect to the sulfur atom of the thiourea.


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