Unprecedented stereoselective synthesis of cyclopenta[b]benzofuran derivatives and their characterisation assisted by aligned media NMR and 13C chemical shift ab initio predictions

2011 ◽  
Vol 9 (9) ◽  
pp. 3170 ◽  
Author(s):  
Martín J. Riveira ◽  
Chakicherla Gayathri ◽  
Armando Navarro-Vázquez ◽  
Nicolay V. Tsarevsky ◽  
Roberto R. Gil ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Stereoselective Synthesis ◽  
13C Chemical Shift ◽  
Aligned Media

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

Organic Peracids: A Structural Puzzle for 17O NMR and Ab Initio Chemical Shift Calculations

2012 ◽  
Vol 116 (7) ◽  
pp. 1814-1819 ◽  
Author(s):  
Franca Castiglione ◽  
Alberto Baggioli ◽  
Attilio Citterio ◽  
Andrea Mele ◽  
Guido Raos
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
17O Nmr ◽  
Chemical Shift Calculations

scholarly journals 1H, 15N and 13C chemical shift assignments of the La motif and RRM1 from human LARP6

2015 ◽  
Vol 9 (2) ◽  
pp. 337-340 ◽  
Author(s):  
Luigi Martino ◽  
Nicholas J. H. Salisbury ◽  
Paul Brown ◽  
Geoff Kelly ◽  
R. Andrew Atkinson ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Assignments ◽  
13C Chemical Shift

scholarly journals 13Check_RNA: a tool to evaluate 13C chemical shift assignments of RNA

2018 ◽  
Vol 34 (23) ◽  
pp. 4124-4126 ◽  
Author(s):  
A A Icazatti ◽  
O A Martin ◽  
M Villegas ◽  
I Szleifer ◽  
J A Vila
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Assignments ◽  
13C Chemical Shift

scholarly journals Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

2019 ◽  
Vol 21 (19) ◽  
pp. 10070-10074 ◽  
Author(s):  
Kartik Pilar ◽  
Zeyu Deng ◽  
Molleigh B. Preefer ◽  
Joya A. Cooley ◽  
Raphaële Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Ab Initio ◽  
Crystal Structures ◽  
31P Nmr ◽  
Geometry Optimization ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
Ab Initio Computation ◽  
Inorganic Phosphates

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

Sign in / Sign up

Export Citation Format

Share Document