Carbon-13 NMR Chemical Shifts of Dimeric Model Compounds of Poly(propylene Oxide):  A Proof of Existence of the (C−H)···O Attraction

2001 ◽  
Vol 105 (13) ◽  
pp. 3277-3283 ◽  
Author(s):  
Yuji Sasanuma ◽  
Taisuke Iwata ◽  
Yasukazu Kato ◽  
Haruhisa Kato ◽  
Takashi Yarita ◽  
...  
Keyword(s):  
Propylene Oxide ◽  
Chemical Shifts ◽  
Model Compounds ◽  
Nmr Chemical Shifts ◽  
Poly Propylene ◽  
Dimeric Model

13C NMR chemical shifts of polyisobutylene end groups and related model compounds

1990 ◽  
Vol 23 (6) ◽  
pp. 597-603 ◽  
Author(s):  
Sandor Nemes ◽  
Jiaoshi Si ◽  
Joseph P. Kennedy
Keyword(s):  
13C Nmr ◽  
Chemical Shifts ◽  
Model Compounds ◽  
Nmr Chemical Shifts ◽  
Related Model ◽  
13C Nmr Chemical Shifts ◽  
End Groups

scholarly journals DFT Calculations of 1H- and 13C-NMR Chemical Shifts of Geometric Isomers of Conjugated Linoleic Acid (18:2 ω-7) and Model Compounds in Solution

Molecules ◽  
2020 ◽  
Vol 25 (16) ◽  
pp. 3660 ◽  
Author(s):  
Themistoklis Venianakis ◽  
Christina Oikonomaki ◽  
Michael G. Siskos ◽  
Panayiotis C. Varras ◽  
Alexandra Primikyri ◽  
...  
Keyword(s):  
Linoleic Acid ◽  
High Resolution ◽  
Dft Calculations ◽  
Chemical Shifts ◽  
Basis Sets ◽  
Geometric Isomers ◽  
Double Bonds ◽  
Model Compounds ◽  
1H And 13C Nmr ◽  
Nmr Chemical Shifts

A density functional theory (DFT) study of the 1H- and 13C-NMR chemical shifts of the geometric isomers of 18:2 ω-7 conjugated linoleic acid (CLA) and nine model compounds is presented, using five functionals and two basis sets. The results are compared with available experimental data from solution high resolution nuclear magnetic resonance (NMR). The experimental 1H chemical shifts exhibit highly diagnostic resonances due to the olefinic protons of the conjugated double bonds. The “inside” olefinic protons of the conjugated double bonds are deshielded than those of the “outside” protons. Furthermore, in the cis/trans isomers, the signals of the cis bonds are more deshielded than those of the trans bonds. These regularities of the experimental 1H chemical shifts of the olefinic protons of the conjugated double bonds are reproduced very accurately for the lowest energy DFT optimized single conformer, for all functionals and basis sets used. The other low energy conformers have negligible effects on the computational 1H-NMR chemical shifts. We conclude that proton NMR chemical shifts are more discriminating than carbon, and DFT calculations can provide a valuable tool for (i) the accurate prediction of 1H-NMR chemical shifts even with less demanding functionals and basis sets; (ii) the unequivocal identification of geometric isomerism of CLAs that occur in nature, and (iii) to derive high resolution structures in solution.

Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster

2020 ◽  
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Dynamic Effects ◽  
Nmr Chemical Shifts

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

scholarly journals Heterotelechelic poly(propylene oxide) as migration-inhibited toughening agent in hot lithography based additive manufacturing

2021 ◽  
Vol 12 (9) ◽  
pp. 1260-1272
Author(s):  
Daniel Grunenberg ◽  
Katharina Ehrmann ◽  
Christian Gorsche ◽  
Bernhard Steyrer ◽  
Thomas Koch ◽  
...  
Keyword(s):  
Additive Manufacturing ◽  
Propylene Oxide ◽  
Chain Transfer ◽  
Poly Propylene ◽  
Toughening Agent

Linking an addition–fragmentation-chain-transfer (AFCT) functionality and methacrylate moiety via poly(propylene oxide)-oligomer within one molecule creates a non-migrating AFCT-reagent aiding network-homogeneity.

Sign in / Sign up

Export Citation Format

Share Document