Synthesis of two new thioesters bearing ferrocene: Vibrational characterization and ab initio calculations. X-ray crystal structure of S-(2-methoxyphenyl)ferrocenecarbothioate

Polyhedron ◽  
2010 ◽  
Vol 29 (2) ◽  
pp. 827-832 ◽  
Author(s):  
Isabel C. Henao Castañeda ◽  
Carlos O. Della Védova ◽  
Oscar E. Piro ◽  
Nils Metzler-Nolte ◽  
Jorge L. Jios
Keyword(s):  
Crystal Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray ◽  
Vibrational Characterization

scholarly journals Halogen and Hydrogen Bonding Benzothiophene Diol Derivatives: A Study Using ab initio Calculations and X-Ray Crystal Structure Measurements

ChemistryOpen ◽  
2014 ◽  
Vol 4 (2) ◽  
pp. 161-168 ◽  
Author(s):  
Enzo Cadoni ◽  
Giulio Ferino ◽  
Patrizia Pitzanti ◽  
Francesco Secci ◽  
Claudia Fattuoni ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray

X-ray Crystal Structure, ab Initio Calculations, and Reactivity of 1,3,2λ5-Diazaphosphetes:  A New Type of 4-π-Electron 4-Membered Heterocycle

1996 ◽  
Vol 35 (9) ◽  
pp. 2458-2462 ◽  
Author(s):  
Gilles Alcaraz ◽  
Antoine Baceiredo ◽  
Martin Nieger ◽  
Wolfgang W. Schoeller ◽  
Guy Bertrand
Keyword(s):  
Crystal Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray ◽  
New Type ◽  
Membered Heterocycle

Polymeric [N-Lithio-benzimidazole(DMSO)2]∞ The Crystal Structure and ab initio Calculations

1992 ◽  
Vol 47 (6) ◽  
pp. 869-876 ◽  
Author(s):  
Christoph Lambert ◽  
Paul von Ragué Schleyer ◽  
M. Gary Newton ◽  
Peter Otto ◽  
Peter Schreiner
Keyword(s):  
Crystal Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Aromatic Amines ◽  
X Ray Diffraction ◽  
Model Compounds ◽  
X Ray ◽  
Diffraction Structure ◽  
Resonance Stabilization ◽  
Coulomb Attraction

That lithiated aromatic amines with more than one nitrogen atom can favor polymeric aggregates in the solid state is demonstrated by the single crystal X-ray diffraction structure of [N-lithio-benzimidazole(DMSO)2]∞ 4; ab initio calculations on model compounds and simple electrostatic models indicate that the preference of the polymeric structure over dimeric alternatives is due to resonance stabilization and to Coulomb attraction between alternating benzimidazole anions and lithium cations.

Ab initio calculations of X-ray emission from C60

1994 ◽  
Vol 227 (1-2) ◽  
pp. 98-102 ◽  
Author(s):  
J.-H. Guo ◽  
Y. Luo ◽  
O. Vahtras ◽  
P. Skytt ◽  
N. Wassdahl ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
X Ray
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