Chemistry can be defined as the study of matter and the changes it undergoes. You¡¯ll sometimes hear it called the central science because it is the connection between physics and all the other sciences, starting with biology. 645-36-3, Name is 2,2-Diethoxyethanamine, molecular formula is , belongs to ethers-buliding-blocks compound. In a document, author is Semenov, Valentin A., Formula: C6H15NO2.
Benchmark density functional theory calculations of C-13 NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z-S
The PBE0 functional in combination with a new highly economical triple zeta basis set 3z-S was applied for the benchmark calculations of C-13 NMR chemical shifts in a series of 16 plant and marine antimalarial natural products involving quinine, neoquassin ether, korundamine A, cycleanine, 10 ‘-hydroxyusambarensine, sarachine, matopensine, acantholactam, vertine, lobatin B, domesticulide B, bielschowskysin, oxojatrophadiene, jasplakinolide Q, ellagic acid, and trioxacarcin D. C-13 NMR chemical shifts calculated with a new basis set 3z-S demonstrated a markedly good agreement with available experimental data characterized with a corrected mean absolute error of about 2 ppm for the range of 200 ppm. The acceptable accuracy of 3z-S when compared to larger basis sets, can be obtained at a reduced cost, which provides a prospective use of 3z-S basis set for C-13 NMR calculations in a wide series of natural products.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 645-36-3, in my other articles. Formula: C6H15NO2.