Radiation damage in X-ray crystallography: a quantum-mechanical study of photoinduced defect formation in beeswax-analogue n-eicosane crystals

2016 ◽  
Vol 135 (2) ◽  
Author(s):  
Leonardo Bernasconi ◽  
José Brandao-Neto
Keyword(s):  
Radiation Damage ◽  
Defect Formation ◽  
Quantum Mechanical ◽  
X Ray ◽  
X Ray Crystallography ◽  
Mechanical Study ◽  
Quantum Mechanical Study

An X-ray, spectroscopic and semiempirical quantum-mechanical study on complexes of thiones and selones with molecular diiodine

1992 ◽  
pp. 3553 ◽  
Author(s):  
Franco Cristiani ◽  
Francesco Demartin ◽  
Francesco A. Devillanova ◽  
Franceso Isaia ◽  
Giuseppe Saba ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
X Ray ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Structural and conformational investigation of nemorosone: A combined X-ray and quantum mechanical study

2008 ◽  
Vol 462 (4-6) ◽  
pp. 158-163 ◽  
Author(s):  
Bruno Pagano ◽  
Michele Pavone ◽  
Anna Lisa Piccinelli ◽  
Luca Rastrelli ◽  
Osmany Cuesta-Rubio ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
X Ray ◽  
Mechanical Study ◽  
Conformational Investigation ◽  
Quantum Mechanical Study

Crystal structure and electronic properties of two nimesulide derivatives: A combined X-ray powder diffraction and quantum mechanical study

2010 ◽  
Vol 493 (1-3) ◽  
pp. 151-157 ◽  
Author(s):  
Abir Bhattacharya ◽  
Soumen Ghosh ◽  
Kavitha Kankanala ◽  
Vangala Ranga Reddy ◽  
Khagga Mukkanti ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Properties ◽  
Powder Diffraction ◽  
Quantum Mechanical ◽  
X Ray ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Intermolecular interactions in 2,4-dinitrophenylhydrazine hydrochloride hydrate: X-ray structural and quantum mechanical study

2008 ◽  
Vol 6 (4) ◽  
pp. 542-548 ◽  
Author(s):  
Rafal Kruszynski
Keyword(s):  
Hydrogen Bonds ◽  
Natural Bond Orbital ◽  
Interaction Energies ◽  
Interatomic Distances ◽  
X Ray ◽  
X Ray Crystallography ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
C 32 ◽  
Orbital Analysis

Abstract2,4-dinitrophenylhydrazine hydrochloride hydrate (I) was determined by X-ray crystallography, and the intermolecular interaction energies were calculated in terms of Natural Bond Orbital analysis. The asymmetric unit of (I) consists of a dinitrophenylhydrazinium cation, a chloride anion and a water molecule. The interatomic distances and angles in (I) show no unusual values. In the structure there are intermolecular N—H⊎⊎⊎O, N—H⊎⊎⊎Cl, O—H⊎⊎⊎Cl, C—H⊎⊎⊎O hydrogen bonds with bonding energy ranging form 16.03 to 0.76 kcal mol−1. These hydrogen bonds create the following N1 motifs: 6D, S(5), S(6), C(6), C(9). N1D motifs become infinite at the third level and are 2C 32(6), C 32(7).

Quantum mechanical study of Al/Si disorder in leucite and bicchulite

2004 ◽  
Vol 68 (5) ◽  
pp. 819-824 ◽  
Author(s):  
B. Winkler ◽  
V. Milman ◽  
C. J. Pickard
Keyword(s):  
Diffraction Study ◽  
Extreme Case ◽  
Quantum Mechanical ◽  
X Ray Diffraction ◽  
Virtual Crystal Approximation ◽  
Model Calculations ◽  
X Ray ◽  
Wyckoff Position ◽  
Mechanical Study ◽  
Quantum Mechanical Study

AbstractWe have studied the structures of Al/Si disordered leucite and bicchulite with a quantum mechanical version of the virtual crystal approximation, VCA. In leucite, the average tetrahedron has a composition of (AlSi2)O4, while bicchulite represents an extreme case with (Al2Si)O4 tetrahedra. Both structures are well described with the VCA. In conjunction with an earlier study, where we have shown that the (AlSi)O4 tetrahedra in gehlenite and Al,Si-disordered octahedra are also well reproduced, we have now established that the VCA gives a reliable description of the averaged structure of disordered aluminosilicates over the whole compositional range. The current calculations confirm that Al/Si ordering is not driving the cubic to tetragonal phase transformation in leucite. In bicchulite, the model calculations are consistent with hydrogen on Wyckoff position 8c, in agreement with the result of a single crystal X-ray diffraction study, but in variance with results based on a neutron powder diffraction study.

Aqueous Zirconium Complexes for Gelling Polymers. A Combined X-ray Absorption Spectroscopy and Quantum Mechanical Study

2003 ◽  
Vol 107 (13) ◽  
pp. 2910-2920 ◽  
Author(s):  
Jérôme Rose ◽  
Theodorus J. M. De Bruin ◽  
Guy Chauveteau ◽  
René Tabary ◽  
Jean-Louis Hazemann ◽  
...  
Keyword(s):  
Absorption Spectroscopy ◽  
Quantum Mechanical ◽  
X Ray ◽  
Zirconium Complexes ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
X Ray Absorption
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