nmr prediction
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Di‐ and trifluorinated 2‐azidobenzimidazole derivatives: synthesis, photooxygenation, and 19F NMR prediction

European Journal of Organic Chemistry ◽

10.1002/ejoc.202100603 ◽

2021 ◽

Author(s):

Nils Eckhard Kanitz ◽

Marvin Fresia ◽

Peter G Jones ◽

Thomas Lindel

Keyword(s):

19F Nmr ◽

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1H and 195Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures

RSC Advances ◽

10.1039/d0ra06044e ◽

2021 ◽

Vol 11 (1) ◽

pp. 599-611

Author(s):

Leonardo A. De Souza ◽

Eduardo R. Almeida ◽

Joyce H. Cunha e Silva ◽

Diego F. S. Paschoal ◽

Jadson C. Belchior ◽

...

Keyword(s):

Carbon Nanotubes ◽

Inclusion Complex ◽

Inclusion Compounds ◽

Carbon Nanostructures ◽

Chemical Shifts ◽

Nmr Chemical Shifts ◽

Oxidized Carbon ◽

Oxidized Carbon Nanotubes ◽

195Pt NMR chemical shifts of the cisplatin molecule in the inclusion complex formed by oxidized carbon nanotubes.

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Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.127346 ◽

2020 ◽

Vol 1202 ◽

pp. 127346 ◽

Author(s):

P.W. Szafrański ◽

M.E. Trybula ◽

P. Kasza ◽

M.T. Cegła

Keyword(s):

Experimental Data ◽

Dft Calculations ◽

Oxidation State ◽

Organosulfur Compounds ◽

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NMR prediction glitch found and fixed

C&EN Global Enterprise ◽

10.1021/cen-09741-scicon6 ◽

2019 ◽

Vol 97 (41) ◽

pp. 10-10

Keyword(s):

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Computational methods for NMR and MS for structure elucidation I: software for basic NMR

Physical Sciences Reviews ◽

10.1515/psr-2018-0108 ◽

2019 ◽

Vol 4 (10) ◽

Author(s):

Marilia Valli ◽

Helena Mannochio Russo ◽

Alan Cesar Pilon ◽

Meri Emili Ferreira Pinto ◽

Nathalia B. Dias ◽

...

Keyword(s):

Natural Products ◽

Computational Methods ◽

Structure Elucidation ◽

Analytical Techniques ◽

The Past ◽

Automated Process ◽

Natural Peptides ◽

Abstract Structure elucidation is an important and sometimes time-consuming step for natural products research. This step has evolved in the past few years to a faster and more automated process due to the development of several computational programs and analytical techniques. In this paper, the topics of NMR prediction and CASE programs are addressed. Furthermore, the elucidation of natural peptides is discussed.

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NMR Prediction

Applied Theoretical Organic Chemistry ◽

10.1142/9781786344090_0006 ◽

2018 ◽

pp. 165-189 ◽

Author(s):

Kelvin E. Jackson ◽

Robert S. Paton

Keyword(s):

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On NMR prediction of the antioxidant effectiveness of heterocyclic nitrogen compounds and substituted amines in styrene-butadiene rubber

Polymer Degradation and Stability ◽

10.1016/j.polymdegradstab.2017.07.027 ◽

2017 ◽

Vol 144 ◽

pp. 1-6 ◽

Author(s):

Ingrid Puškárová ◽

Zuzana Cibulková ◽

Martin Breza

Keyword(s):

Styrene Butadiene Rubber ◽

Nitrogen Compounds ◽

Butadiene Rubber ◽

Heterocyclic Nitrogen ◽

Antioxidant Effectiveness ◽

Styrene Butadiene ◽

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On NMR prediction of the antioxidant effectiveness of p-substituted diphenyl amines

Polymer Degradation and Stability ◽

10.1016/j.polymdegradstab.2016.06.013 ◽

2016 ◽

Vol 130 ◽

pp. 189-193 ◽

Author(s):

Ingrid Puškárová ◽

Michal Šoral ◽

Martin Breza

Keyword(s):

Antioxidant Effectiveness ◽

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Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00856 ◽

2015 ◽

Vol 11 (11) ◽

pp. 5083-5089 ◽

Author(s):

Eugene E. Kwan ◽

Richard Y. Liu

Keyword(s):

Molecular Dynamics ◽

Organic Compounds ◽

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On NMR prediction of the effectiveness of p-phenylenediamine antioxidants

Chemical Physics Letters ◽

10.1016/j.cplett.2015.09.013 ◽

2015 ◽

Vol 639 ◽

pp. 78-82 ◽

Author(s):

Ingrid Puškárová ◽

Michal Šoral ◽

Martin Breza

Keyword(s):

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