Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra

2014 ◽  
Vol 43 (25) ◽  
pp. 9486-9496 ◽  
Author(s):  
Andrea Borgogno ◽  
Federico Rastrelli ◽  
Alessandro Bagno
Keyword(s):  
Dft Calculations ◽  
Spin State ◽  
Nmr Spectra ◽  
Dft Calculation ◽  
Proton Nmr ◽  
Iron Complexes ◽  
H Nmr ◽  
Spectral Patterns

The spin state of paramagnetic iron complexes can be predicted through the different 1H NMR spectral patterns provided by DFT calculations.

scholarly journals Atropisomerism of a Podophyllotoxin Derivative: Experimental and Computational Study

2018 ◽  
Vol 13 (6) ◽  
pp. 1934578X1801300
Author(s):  
Shi-Wen Zhou ◽  
Fei Jiang ◽  
Yang Yu ◽  
Xiu-Yong Huang ◽  
Yong-Heng Wang ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Computational Study ◽  
Variable Temperature ◽  
Exchange Process ◽  
Single Bond ◽  
H Nmr ◽  
Dysosma Versipellis ◽  
Dynamic Exchange ◽  
C Nmr

Diphyllin-7′- O-β-D-glucoside, a podophyllotoxin derivative, was isolated from the roots of Dysosma versipellis. The 1H and 13C NMR spectra acquired at 300 K exhibited doubling of signals, suggesting the existence of two rotamers in solution. Variable-temperature 1H NMR experiments indicated a dynamic exchange process between the two rotamers. DFT calculations verified nearly equal energies for the two rotamers about the single bond C7′-O7.

Reaktionen von Phosphoryliden mit Übergangsmetall-Verbindungen, V [1] / 1-Diphenylphosphinyl-AlkyMentriphenylphosphoran-carbonyl-chrom- und -eisen-Komplexe / Reactions of Phosphorus Ylides with Transition Metal Compounds, V [1] 1-Diphenylphosphinyl Alkylidenetriphenylphosphorane Carbonyl Chrom and Iron Complexes

1978 ◽  
Vol 33 (4) ◽  
pp. 396-398 ◽  
Author(s):  
Lothar Knoll
Keyword(s):  
Transition Metal ◽  
Nmr Spectra ◽  
Iron Complexes ◽  
Transition Metal Compounds ◽  
Phosphorus Ylides ◽  
Metal Compounds ◽  
H Nmr ◽  
Ylide Complexes

Abstract The synthesis of new ylide complexes is reported. They are synthesized by the reaction of (CO)5CrP(C6H5)2Cl and (CO)4FeP(C6H5)2Cl with phosphorus ylides (C6H5)3P = CHR (R = CH3, H) and characterized by their IR, 1H NMR and 31P NMR spectra.

scholarly journals A non-metal route to realize the bio-based polyester of poly(hexylene succinate): preparation conditions, side-reactions and mechanism in sulfonic acid-functionalized Brønsted acidic ionic liquids

RSC Advances ◽  
2020 ◽  
Vol 10 (58) ◽  
pp. 35381-35388
Author(s):  
Chenyang Wei ◽  
Zhengping Liu ◽  
Hongwei Tan ◽  
Liyan Huang ◽  
Jun Li
Keyword(s):  
Ionic Liquids ◽  
Dft Calculations ◽  
Sulfonic Acid ◽  
Nmr Spectra ◽  
Side Reactions ◽  
H Nmr ◽  
Preparation Conditions ◽  
Acidic Ionic Liquids

Biobased poly(hexylene succinate) synthesized in sulfonic acid-functionalized Brönsted acidic ionic liquids was monitored by 1H NMR spectra and DFT calculations.

Conformational structure of ethylene glycol dibenzoate. Vibrational and NMR spectra

1981 ◽  
Vol 46 (8) ◽  
pp. 1913-1929 ◽  
Author(s):  
Bohdan Schneider ◽  
Pavel Sedláček ◽  
Jan Štokr ◽  
Danica Doskočilová ◽  
Jan Lövy
Keyword(s):  
Ethylene Glycol ◽  
Vibrational Spectra ◽  
Nmr Spectra ◽  
Coupling Constants ◽  
Conformational Structure ◽  
Infrared And Raman Spectra ◽  
H Nmr ◽  
Liquid States ◽  
Crystalline Forms ◽  
C Nmr

It was found that three crystalline forms of ethylene glycol dibenzoate can be prepared. Infrared and Raman spectra of these three forms, as well as of the glassy and liquid states, were measured. From 3JHH coupling constants obtained by analysis of the 13C satellite band of the -CH2- group in 1H NMR spectra, and from the 3JCH coupling constants of the -CO.O.CH2- fragment obtained by analysis of the carbonyl band in 13C NMR spectra it was found that in the liquid state the -CH2-CH2- group exists predominantly in the gauche conformational structure, and the bonds C-O-C-C assume predominantly a trans orientation. The results of the analysis of NMR and vibrational spectra were used for the structural interpretation of conformationally sensitive bands in vibrational spectra of ethylene glycol dibenzoate.

Preparation and absolute configuration at C(20) of 21-nor-5α-chol-22-en-24→20-olide derivatives

1981 ◽  
Vol 46 (4) ◽  
pp. 917-925 ◽  
Author(s):  
Vladimír Pouzar ◽  
Miroslav Havel
Keyword(s):  
Absolute Configuration ◽  
Nmr Spectra ◽  
Lithium Salt ◽  
H Nmr ◽  
Chemical Correlation ◽  
Unsaturated Lactones

Reaction of the aldehyde I with the lithium salt of 1-(2-tetrahydropyranyloxy)-2-propyne yielded the compounds II and IV. From the compound II the lactone XII was prepared via the intermediates III and X, the lactone XVIII was prepared from the substance IV via the intermediates V and XVI. The unsaturated lactones XII and XVIII were also prepared by sulfenylation and dehydrosulfenylation of the saturated lactones XIII and XIX. Based on chemical correlation and 1H-NMR spectra analyses of the compounds II and IV, the lactone XII was assigned the 20R-configuration whereas the lactone XVIII was allotted the 20S-configuration.

New type of addition to 5-substituted 4-arylidene-2-(4,5-dihydrofurfurylidene)-N,N-dimethyliminium bisperchlorates. Preparation of 4-substituted 5-(N,N-dimethylamino)-2-furancarbaldehydes

1986 ◽  
Vol 51 (3) ◽  
pp. 573-580 ◽  
Author(s):  
Tibor Gracza ◽  
Zdeněk Arnold ◽  
Jaroslav Kováč
Keyword(s):  
Nmr Spectra ◽  
Addition Reaction ◽  
H Nmr ◽  
Organic Bases ◽  
New Type

4-Arilidene-5-(N,N-dimethyliminium)-2-(4,5-dihydrofurfurylidene)-N,N-dimethyliminium bisperchlorate I undergoes a 1,4-addition reaction with organic bases under re-formation of the furan nucleus; this behaviour has been utilized in the preparation of new 4-substituted 5-(N,N-dimethylamino)-2-furancarbaldehydes II, III. The structure of the prepared compounds has been confirmed by 13C and 1H NMR spectra.

Preparation, properties and structure of some intermediate nido- and arachno-monocarbaboranes

1981 ◽  
Vol 46 (10) ◽  
pp. 2345-2353 ◽  
Author(s):  
Karel Baše ◽  
Bohumil Štíbr ◽  
Jiří Dolanský ◽  
Josef Duben
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Nmr Spectra ◽  
Liquid Ammonia ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Starting Compound

The 6-N(CH3)3-6-CB9H11 carbaborane reacts with sodium in liquid ammonia with the formation of 6-CB9H12- which was used as a starting compound for preparing the 4-CB8H14, 9-L-6-CB9H13 (L = (CH3)2S, CH3CN and P(C6H5)3), 1-(η5-C5H5)-1,2-FeCB9H10-, and 2,3-(η5-C5H5)2-2,31-Co2CB9H10- carboranes. The 4-CB8H14 compound was dehydrogenated at 623 K to give 4-(7)-CB8H12 carborane. Base degradation of 6-N(CH3)3-6-CB9H11 in methanol resulted in the formation of 3,4-μ-N(CH3)3CH-B5H10. The structure of all compounds was proposed on the basis of their 11B and 1H NMR spectra and X-ray diffraction was used in the case of the transition metal complexes.

The preparation of 3-amino-3-deoxy-1,2-O-isopropylidene-α-L-erythrofuranose, 3-amino-3-deoxy-1,2-O-isopropylidene-β-D-threofuranose and their derivatives

1980 ◽  
Vol 45 (12) ◽  
pp. 3378-3390 ◽  
Author(s):  
Jiří Jarý ◽  
Milena Masojídková ◽  
Ivan Kozák ◽  
Miroslav Marek ◽  
Jan Staněk
Keyword(s):  
Nucleophilic Substitution ◽  
Sodium Azide ◽  
Sodium Benzoate ◽  
Nmr Spectra ◽  
Subsequent Reduction ◽  
H Nmr ◽  
Amino Derivatives

The title amino derivatives VI and XIV were prepared by nucleophilic substitution of p-toluenesulfonyl derivatives II and XVII with sodium azide or hydrazine and subsequent reduction. Nucleophilic substitution of compounds II and XVII with sodium benzoate was also investigated. The 1H NMR spectra of the substances prepared are discussed.

Preparation of (20E)-21-Ethoxycarbonyl-14β,17α-pregna-5,20-dien-3β-yl Hydrogen Butanedioate

1995 ◽  
Vol 60 (4) ◽  
pp. 715-718 ◽  
Author(s):  
Vladimír Pouzar ◽  
Ivan Černý
Keyword(s):  
Title Compound ◽  
Nmr Spectra ◽  
Total Yield ◽  
Reaction Sequence ◽  
Pregnane Series ◽  
H Nmr

The title compound X was prepared according to the recently published procedure for preparation of analogous derivatives in the 5β-pregnane series, using the reaction sequence I -> II -> III -> IV -> V -> VI -> VII -> VII -> IX -> X (total yield 18%). The configuration at ring D centers (14β,17α) follows from the structure of the starting ketone I and was also checked by comparing diol IV with the sample prepared by an independent route. The epimeric purity at C-17 was carefully monitored during the whole synthesis by 1H NMR spectra (singlet of 18-H3).

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