Absolute structural elucidation of natural products-A focus on quantum-mechanical calculations of solid-state CD spectra

Chirality ◽  
2009 ◽  
Vol 21 (1E) ◽  
pp. E181-E201 ◽  
Author(s):  
Gennaro Pescitelli ◽  
Tibor Kurtán ◽  
Ulrich Flörke ◽  
Karsten Krohn
Keyword(s):  
Natural Products ◽  
Solid State ◽  
Structural Elucidation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Cd Spectra

scholarly journals Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid

Marine Drugs ◽  
2014 ◽  
Vol 12 (1) ◽  
pp. 176-192 ◽  
Author(s):  
Humberto Domínguez ◽  
Guillermo Crespín ◽  
Adrián Santiago-Benítez ◽  
José Gavín ◽  
Manuel Norte ◽  
...  
Keyword(s):  
Natural Products ◽  
Okadaic Acid ◽  
Marine Natural Products ◽  
Chemical Shifts ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Nmr Chemical Shifts ◽  
Conformational Effects

Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations

2008 ◽  
Vol 112 (46) ◽  
pp. 11914-11920 ◽  
Author(s):  
H. Abou-Rachid ◽  
Y. Song ◽  
A. Hu ◽  
S. Dudiy ◽  
S. V. Zybin ◽  
...  
Keyword(s):  
Solid State ◽  
Heats Of Formation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Facile structural elucidation of imidazoles and oxazoles based on NMR spectroscopy and quantum mechanical calculations

Tetrahedron ◽  
2010 ◽  
Vol 66 (7) ◽  
pp. 1465-1471 ◽  
Author(s):  
Michal Weitman ◽  
Lena Lerman ◽  
Shmuel Cohen ◽  
Abraham Nudelman ◽  
Dan T. Major ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Structural Elucidation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

scholarly journals Direct Stereospecific Synthesis of Unprotected N-H and N-Me Aziridines from Olefins

Science ◽  
2014 ◽  
Vol 343 (6166) ◽  
pp. 61-65 ◽  
Author(s):  
Jawahar L. Jat ◽  
Mahesh P. Paudyal ◽  
Hongyin Gao ◽  
Qing-Long Xu ◽  
Muhammed Yousufuddin ◽  
...  
Keyword(s):  
Natural Products ◽  
Ambient Temperature ◽  
Building Block ◽  
Direct Synthesis ◽  
Stereospecific Synthesis ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
One Pot ◽  
Rhodium Catalysis ◽  
Bioactive Natural Products

Despite the prevalence of the N-H aziridine motif in bioactive natural products and the clear advantages of this unprotected parent structure over N-protected derivatives as a synthetic building block, no practical methods have emerged for direct synthesis of this compound class from unfunctionalized olefins. Here, we present a mild, versatile method for the direct stereospecific conversion of structurally diverse mono-, di-, tri-, and tetrasubstituted olefins to N-H aziridines usingO-(2,4-dinitrophenyl)hydroxylamine (DPH) via homogeneous rhodium catalysis with no external oxidants. This method is operationally simple (i.e., one-pot), scalable, and fast at ambient temperature, furnishing N-H aziridines in good-to-excellent yields. Likewise, N-alkyl aziridines are prepared from N-alkylated DPH derivatives. Quantum-mechanical calculations suggest a plausible Rh-nitrene pathway.

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