Topochemical Rationalization of the Solid-State Polymerization Reaction of Sodium Chloroacetate:  Structure Determination from Powder Diffraction Data by the Monte Carlo Method

1997 ◽  
Vol 101 (44) ◽  
pp. 8827-8831 ◽  
Author(s):  
Laurent Elizabé, ◽  
Benson M. Kariuki ◽  
Kenneth D. M. Harris ◽  
Maryjane Tremayne ◽  
Matthias Epple ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Solid State ◽  
Monte Carlo Method ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Polymerization Reaction ◽  
Powder Diffraction Data ◽  
The Monte Carlo Method ◽  
Solid State Polymerization

Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods and the Monte Carlo method

2001 ◽  
Vol 57 (2) ◽  
pp. 184-189 ◽  
Author(s):  
Yusaku Tanahashi ◽  
Hisayoshi Nakamura ◽  
Satoru Yamazaki ◽  
Yuko Kojima ◽  
Hideshi Saito ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Synchrotron Radiation ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Direct Methods ◽  
Powder Diffraction Data ◽  
The Monte Carlo Method

The crystal structure of 2,2-dihydroxymethylbutanoic acid (C6H12O4) in monoclinic form has been determined ab initio from synchrotron radiation powder diffraction data. Two O and five C atoms were first derived by direct methods. Two missing O atoms and one C atom were found by the Monte Carlo method without applying constraint to their relative positions. Positional and isotropic displacement parameters of these non-H atoms were refined by the Rietveld method. Molecules are linked by hydrogen bonds and they make sheet-like networks running parallel to the (010) plane. The Monte Carlo method is demonstrated to be a powerful tool for finding missing atoms in partially solved structure.

A Monte Carlo approach to crystal structure determination from powder diffraction data

2003 ◽  
Vol 36 (2) ◽  
pp. 239-243 ◽  
Author(s):  
V. Brodski ◽  
R. Peschar ◽  
H. Schenk
Keyword(s):  
Crystal Structure ◽  
Monte Carlo ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Global Minimization ◽  
Powder Diffraction Data ◽  
Unknown Structure ◽  
Space Method

A new direct-space method forab initiosolution of crystal structures from powder diffraction data is presented. The approach consists of a combined global minimization ofRwpand the potential energy of the system. This method was tested on two organic compounds with known structure and also applied successfully in the structure determination of the previously unknown structure of melamine pyrophosphate.

Structure determination from X-ray powder diffraction, DFT calculation, and Hirshfeld surface analysis of two fused bicyclic and tricyclic compounds

2017 ◽  
Vol 32 (2) ◽  
pp. 86-92 ◽  
Author(s):  
Uday Das ◽  
Tanusri Dey ◽  
Paramita Chatterjee ◽  
Alok K. Mukherjee
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Dft Calculation ◽  
Hirshfeld Surface ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Tricyclic Compounds ◽  
Image Position

Crystal structures of two fused cyclic systems have been determined from X-ray powder diffraction data and their molecular geometries and intermolecular interactions have been analyzed by solid state DFT calculation and Hirshfeld surface evaluation, respectively.

Conformational analysis by solid-state NMR and its application to restrained structure determination from powder diffraction data

2002 ◽  
pp. 1976-1977 ◽  
Author(s):  
David A. Middleton ◽  
Xin. Peng ◽  
David Saunders ◽  
Kenneth Shankland ◽  
William I. F. David ◽  
...  
Keyword(s):  
Solid State ◽  
Conformational Analysis ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Powder Diffraction Data
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