Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations

Abril C. Castro; Heike Fliegl; Michele Cascella; Trygve Helgaker; Michal Repisky; Stanislav Komorovsky; María Ángeles Medrano; Adoración G. Quiroga; Marcel Swart

doi:10.1039/c9dt00570f

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations

Dalton Transactions ◽

10.1039/c9dt00570f ◽

2019 ◽

Vol 48 (23) ◽

pp. 8076-8083 ◽

Cited By ~ 7

Author(s):

Abril C. Castro ◽

Heike Fliegl ◽

Michele Cascella ◽

Trygve Helgaker ◽

Michal Repisky ◽

...

Keyword(s):

Chemical Shift ◽

31P Nmr ◽

Theoretical Study ◽

Nmr Chemical Shift ◽

Spectral Simulations

We report a combined experimental–theoretical study on the 31P NMR chemical shift for a number of trans-platinum(ii) complexes.

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Theoretical Study on the 1:1 Solvation of Triethylphosphine Oxide with the Solvent Molecule -Correlation between Empirical Solvent Parameter AN Based on 31P NMR Chemical Shift and MO Calculations -

Journal of Computer Aided Chemistry ◽

10.2751/jcac.8.59 ◽

2007 ◽

Vol 8 ◽

pp. 59-68 ◽

Cited By ~ 1

Author(s):

Yuriko Abe ◽

Chihiro Kusakabe ◽

Izumi Nakao ◽

Yumi Tanaka ◽

Shinichi Yamabe

Keyword(s):

Chemical Shift ◽

31P Nmr ◽

Theoretical Study ◽

Solvent Molecule ◽

Mo Calculations ◽

Nmr Chemical Shift ◽

Solvent Parameter ◽

Triethylphosphine Oxide

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How Does the 31P NMR Chemical Shift Change with Phosphorus Bond Length? an Ab Initio NMR Study

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426509908546329 ◽

1999 ◽

Vol 144 (1) ◽

pp. 653-654 ◽

Cited By ~ 1

Author(s):

Alk Dransfeld ◽

D. B. Chesnut

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Bond Length ◽

31P Nmr ◽

Chemical Shift Change ◽

Nmr Chemical Shift ◽

Nmr Study ◽

Shift Change

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Local-structure effects on 31P NMR chemical shift tensors in solid state

The Journal of Chemical Physics ◽

10.1063/1.5075519 ◽

2019 ◽

Vol 150 (14) ◽

pp. 144706 ◽

Cited By ~ 8

Author(s):

Ivan Yu. Chernyshov ◽

Mikhail V. Vener ◽

Ilya G. Shenderovich

Keyword(s):

Solid State ◽

Chemical Shift ◽

Local Structure ◽

31P Nmr ◽

Nmr Chemical Shift ◽

Chemical Shift Tensors

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Interaction of actinomycin D, ethidium quinacrine daunorubicin, and tetralysine with DNA:31P NMR chemical shift and relaxation investigation

Nucleic Acids Research ◽

10.1093/nar/10.4.1399 ◽

1982 ◽

Vol 10 (4) ◽

pp. 1399-1410 ◽

Cited By ~ 37

Author(s):

W.David Wilson ◽

Robert L. Jones

Keyword(s):

Chemical Shift ◽

31P Nmr ◽

Actinomycin D ◽

Nmr Chemical Shift

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Theoretical study of NMR chemical shift induced by H/D isotope effect

International Journal of Quantum Chemistry ◽

10.1002/qua.22917 ◽

2010 ◽

Vol 110 (15) ◽

pp. 2989-2995 ◽

Cited By ~ 5

Author(s):

Kimikazu Sugimori ◽

Hiroyuki Kawabe

Keyword(s):

Chemical Shift ◽

Isotope Effect ◽

Theoretical Study ◽

Nmr Chemical Shift

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Acceptor number of halogenated solvents and its potential as a criterion for the ability of halogen bonding as a specific solvent effect using the 31P NMR chemical shift of triethylphosphine oxide as a probe

Chemical Physics Letters ◽

10.1016/j.cplett.2013.02.056 ◽

2013 ◽

Vol 566 ◽

pp. 60-66 ◽

Cited By ~ 8

Author(s):

Xiao Ran Zhao ◽

Qian Jin Shen ◽

Wei Jun Jin

Keyword(s):

Chemical Shift ◽

Solvent Effect ◽

31P Nmr ◽

Halogen Bonding ◽

Acceptor Number ◽

Nmr Chemical Shift ◽

Triethylphosphine Oxide ◽

Halogenated Solvents

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ChemInform Abstract: Synthesis and Substituent Effect on 31P NMR Chemical Shift of ortho- Hydroxyaryl Dialkyl Phosphine Oxides.

ChemInform ◽

10.1002/chin.199138227 ◽

2010 ◽

Vol 22 (38) ◽

pp. no-no

Author(s):

S. LI ◽

G. WANG

Keyword(s):

Chemical Shift ◽

Substituent Effect ◽

31P Nmr ◽

Phosphine Oxides ◽

Nmr Chemical Shift

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ChemInform Abstract: KHSO4-Mediated Synthesis of α-Amino Phosphonates under a Neat Condition and Their 31P NMR Chemical Shift Assignments.

ChemInform ◽

10.1002/chin.201106189 ◽

2011 ◽

Vol 42 (6) ◽

pp. no-no

Author(s):

P. Thirumurugan ◽

A. Nandakumar ◽

N. Sudha Priya ◽

D. Muralidaran ◽

P. T. Perumal

Keyword(s):

Chemical Shift ◽

31P Nmr ◽

Chemical Shift Assignments ◽

Nmr Chemical Shift ◽

Nmr Chemical Shift Assignments ◽

Amino Phosphonates

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Cyclo-P3 Complexes of Vanadium: Redox Properties and Origin of the 31P NMR Chemical Shift

Journal of the American Chemical Society ◽

10.1021/jacs.5b10074 ◽

2015 ◽

Vol 137 (48) ◽

pp. 15247-15261 ◽

Cited By ~ 31

Author(s):

Balazs Pinter ◽

Kyle T. Smith ◽

Masahiro Kamitani ◽

Eva M. Zolnhofer ◽

Ba L. Tran ◽

...

Keyword(s):

Chemical Shift ◽

31P Nmr ◽

Redox Properties ◽

Nmr Chemical Shift ◽

Vanadium Redox

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ELECTRONIC STRUCTURE AND 31P NMR CHEMICAL SHIFT OF SUBSTITUTED TRIARYL, DIARYL METHYL AND DIMETHYL ARYL PHOSPHATES-A SEMI-EMPIRICAL MOLECULAR ORBITAL APPROACH

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426509708031599 ◽

1997 ◽

Vol 131 (1) ◽

pp. 97-105 ◽

Cited By ~ 20

Author(s):

J. F. Cajaiba Da Silva ◽

M. S. Pedrosa ◽

H. T. Nakayama ◽

C. Costa Neto

Keyword(s):

Electronic Structure ◽

Chemical Shift ◽

Molecular Orbital ◽

31P Nmr ◽

Nmr Chemical Shift ◽

Semi Empirical

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