Search results for "Carbon-13 NMR"

13C nuclear magnetic resonance spectra of several podocarpane and cassane diterpenoids

1990

The 13C NMR spectra of several diterpenic derivatives having the podocarpane and cassane skeleton were recorded and interpreted. The most significant effects due to substituent orientation, B/C ring junction stereochemistry and conformational changes are briefly discussed.

The structure of ammonium pyrazolates in the solid state

2006

The crystals obtained by mixing equimolar amounts of diethyl 1H-pyrazole-3,5-dicarboxylate and the primary amines phenethylamine and homoveratrylamine are ammonium pyrazolate salts as determined by 13C and 15N CPMAS NMR. Copyright © 2006 John Wiley & Sons, Ltd.

Reactions of 4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidines with α,β-unsaturated carbonyl compounds

2004

The reaction of 5,7-diphenyl-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine (1) with α,β-unsaturated carbonyl compounds 2a-f led to the formation of the alkylated heterocycles 3a-f (Figure 1). However, the reaction of 5-methyl-7-phenyl-4,7-dihydro-1,2,4-triazolo[1,5-a]pyrimidine (5) with 2a-c yielded under the same conditions the triazolo[5,1-b]quinazolines 6a-c (Figure 3). In this case, the alkylation is followed by a cyclocondensation. The structure elucidation of the products is based on ir, ms, 1H and 13C nmr measurements and on an X-ray diffraction study.

13C NMR Spectral Characterization of 4-Aryl-Substituted Bispyrazolo[3,4-b;4′,3′-e]pyridines

1996

Synthesis and structural characterization of cis- and trans-fused 4a,5,6,7,8,8a-hexahydro-2H,4H-1,3-benzodithiines and their 2-methyl and 2,2-dimethy…

2002

Both cis- and trans-fused 4a,5,6,7,8,8a-hexahydro-2H,4H-1,3-benzodithiine together with their 2-methyl and 2,2-dimethyl derivatives were prepared as racemates from the appropriate dithiols obtained via multistep syntheses. The products were characterized by 1 H and 13 C NMR, mass spectrometry, and for two of the cis-fused compounds by X-ray diffraction. 1 H, 1 H vicinal coupling constants indicated that all compounds attain chair-chair conformations as their predominant conformations. All three trans-fused isomers exist in totally biased chair-chair conformations and are essentially conformationally locked, whereas the cis-fused compounds are conformationally mobile and can potentially atta…

Introduction of a luminescent sensor for tracking trace levels of hydrazine in insect pollinated cropland flowers

2021

In recent years the excessive use of hydazine containing chemical pesticides and insecticides in farming practices is well pronounced, which directly or indirectly impart a great threat towards the total environment. Considering the above fact we are motivated to introduce a new, efficient and simple chemodosimeter (NCD) based on a carbazole-naphthalimide framework to recognize and estimate the mutagenic hydrazine within several affected cropland flowers. Probe NCD can detect hydrazine in a nanomolar range (65 nM or 2 ppb) in the presence of other metal ions, anions and amines, which gives it not only great potential but also makes it selective and sensitive. The sensing mechanism is confir…

Cyclecondensation of 3-amino-1,2,4-triazole with substituted methyl cinnamates

1999

The reaction of 3-amino-1,2,4-triazole (1) with substituted methyl cinnamates 2a-h leads selectively to the formation of 7-aryl-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-ones 3a-h. The structure eluci dation of the products is based on ir, 1H and 13C nmr measurements and X-ray diffraction.

ChemInform Abstract: Theoretical and Spectroscopic Studies on Imino-Carbon Palladated Pyridine-2-carbaldimines.

1987

Abstract Ab initio LCAO-MO-SCF calculations on the model compounds C 5 H 4 N-2-C(R 1 )=NH [R 1 = H ( 2c ) and R 1 = trans -PdCl(PH 3 ) 2 ( 4c )] indicate that the E - trans conformation is favored over the E - cis one by 16.9 kJ mol −1 for 2c and by 25.0 kJ mol −1 for 4c . One of the factors which stabilizes the E-trans arrangement for 4c is a weak bonding interaction between the palladium center and the pyridine nitrogen. On going from 2c to 4c a slight charge enrichment on the pyridine carbons and a more pronounced one on the nitrogen atoms is computed, whereas the charge density of the imino carbon atom is decreased. In 4c no π contribution to the PdC bond is observed. Protonation of th…

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.

2004

The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimi…

Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts of Halogenated Natural Substances

2015

We have calculated the (13) C NMR chemical shifts of a large ensemble of halogenated organic molecules (81 molecules for a total of 250 experimental (13) C NMR data at four different levels of theory), ranging from small rigid organic compounds, used to benchmark the performance of various levels of theory, to natural substances of marine origin with conformational degrees of freedom. Carbon atoms bonded to heavy halogen atoms, particularly bromine and iodine, are known to be rather challenging when it comes to the prediction of their chemical shifts by quantum methods, due to relativistic effects. In this paper, we have applied the state-of-the-art four-component relativistic density funct…