Absolute configuration of 1,5-diazepin-2-ones: A critical test case for density functional theory

2014 ◽  
Vol 1044 ◽  
pp. 15-23 ◽  
Author(s):  
Sajid Jahangir ◽  
Khalid Mohammed Khan ◽  
Walter M.F. Fabian
Keyword(s):  
Density Functional Theory ◽  
Absolute Configuration ◽  
Density Functional ◽  
Test Case ◽  
Critical Test ◽  
Functional Theory

An attempt to determine the absolute configuration of two ascolactone stereoisomers with time-dependent density functional theory

Chirality ◽  
2006 ◽  
Vol 18 (6) ◽  
pp. 413-418 ◽  
Author(s):  
Simon F. Seibert ◽  
Gabriele M. König ◽  
Elena Voloshina ◽  
Gerhard Raabe ◽  
Jörg Fleischhauer
Keyword(s):  
Density Functional Theory ◽  
Absolute Configuration ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
The Absolute ◽  
Dependent Density

scholarly journals Solid State Structure and Absolute Configuration of Filifolinol Acetate

2011 ◽  
Vol 6 (6) ◽  
pp. 1934578X1100600
Author(s):  
Marcelo A. Muñoz ◽  
Alejandro Urzúa ◽  
Javier Echeverría ◽  
Brenda Modak ◽  
Pedro Joseph-Nathan
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Absolute Configuration ◽  
Spectroscopic Data ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
State Structure ◽  
Functional Theory ◽  
X Ray ◽  
C Nmr

Careful reevaluation of the 1H and 13C NMR spectroscopic data of filifolinol acetate (4) led to the reassignment of the C-10 and C-11 signals, as well as the gem-dimethyl signals. Single crystal X-ray analysis provided an independent structural confirmation of 4, and comparison of the experimental vibrational circular dichroism spectrum with calculations performed using density functional theory provided the absolute configuration of this 3H-spiro-1-benzofuran-2,1′-cyclohexane and related molecules.

Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods

2016 ◽  
Vol 52 (64) ◽  
pp. 9893-9896 ◽  
Author(s):  
Rebecca Sure ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
State Of The Art ◽  
Test Case ◽  
Binding Affinities ◽  
Chemical Methods ◽  
Functional Theory ◽  
Quantum Chemical Methods

By state-of-the-art dispersion corrected density functional theory, the complexation properties of a recently synthesized halogen-bonded capsule with about 400 atoms are investigated and predictions for improved binding affinities are made.

Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory

2002 ◽  
Vol 4 (26) ◽  
pp. 4595-4598 ◽  
Author(s):  
P. J. Stephens ◽  
F. J. Devlin ◽  
J. R. Cheeseman ◽  
M. J. Frisch ◽  
C. Rosini
Keyword(s):  
Density Functional Theory ◽  
Absolute Configuration ◽  
Density Functional ◽  
Optical Rotation ◽  
Functional Theory ◽  
Determination Of Absolute Configuration
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