Ab Initio Study and Its Comparison with X-ray Crystal Structure of 4-[1-(4-Chloro-phenylamino)-ethyl] 5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one

2005 ◽  
Vol 16 (5) ◽  
pp. 515-520 ◽  
Author(s):  
R. N. Jadeja ◽  
R. N. Shirsat ◽  
E. Suresh
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Ab Initio Study ◽  
X Ray

ChemInform Abstract: An ab initio Study of the Chlorine X-Ray Emission Spectra of CH3Cl Molecule.

ChemInform ◽  
1988 ◽  
Vol 19 (37) ◽  
Author(s):  
F. P. LARKINS ◽  
R. A. PHILLIPS
Keyword(s):  
Ab Initio ◽  
Emission Spectra ◽  
Ab Initio Study ◽  
X Ray

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

Ab initio structure determination of nanosized θ-KAlF4 with edge-sharing AlF6 octahedra

2009 ◽  
Vol 24 (3) ◽  
pp. 185-190 ◽  
Author(s):  
A. Le Bail
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Fluorite Structure ◽  
Structure Type ◽  
Powder Diffraction Data ◽  
Orthorhombic Unit Cell ◽  
Common Edge ◽  
X Ray ◽  
Ab Initio Structure

θ-KAlF4 is a new nanosized potassium tetrafluoroaluminate metastable polymorph (13×18×55 nm3). The crystal structure is solved ab initio from X-ray powder diffraction data in direct space [orthorhombic unit cell with a=8.3242(3) Å, b=7.2502(3) Å, c=11.8875(4) Å, V=717.44(5) Å3, Z=8, and space group Pnma]. This new structure type, unique in the whole AIMIIIF4 family, is related to the fluorite structure and consists of AlF6 octahedra linked via a common edge forming a bioctahedral motif which is trans-connected through the corner-shared fluorine, resulting in the formation of infinite ladderlike double file of octahedra ([Al2F8]2−)n running along the b axis.

scholarly journals Crystal structure and electronic properties of wurtzite MgxZn1-xO: Ab initio study

2019 ◽  
Vol 15 ◽  
pp. 102694 ◽  
Author(s):  
H. Algarni ◽  
A. Gueddim ◽  
N. Bouarissa ◽  
M. Ajmal Khan ◽  
H. Ziani
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Study

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
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