Dynamic and Static Behaviors of N–Z–N σ(3c–4e) (Z = S, Se, and Te) Interactions: Atoms-in-Molecules Dual Functional Analysis with High-Resolution X-ray Diffraction Determination of Electron Densities for 2-(2-Pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine

2011 ◽  
Vol 115 (42) ◽  
pp. 11775-11787 ◽  
Author(s):  
Waro Nakanishi ◽  
Satoko Hayashi ◽  
Mateusz B. Pitak ◽  
Michael B. Hursthouse ◽  
Simon J. Coles
Keyword(s):  
Functional Analysis ◽  
High Resolution ◽  
Atoms In Molecules ◽  
X Ray Diffraction ◽  
Electron Densities ◽  
X Ray ◽  
Dual Functional ◽  
Diffraction Determination

VALTOPO: a program for the determination of atomic and molecular properties from experimental electron densities

2005 ◽  
Vol 38 (1) ◽  
pp. 232-236 ◽  
Author(s):  
Riccardo Bianchi ◽  
Alessandra Forni
Keyword(s):  
Quantum Theory ◽  
Diffraction Data ◽  
Molecular Properties ◽  
Atoms In Molecules ◽  
X Ray Diffraction ◽  
Electron Densities ◽  
X Ray ◽  
Electrostatic Properties ◽  
Multipole Refinement

VALTOPOis a program for the multipole refinement of accurate X-ray diffraction data and for the determination of electrostatic properties. It is a new version ofVALRAY, including the quantum theory of atoms in molecules analysis as implemented in theTOPOND98program. Two test structures, L-alanine and the complex of (E)-1,2-bis(4-pyridyl)ethylene with 1,4-diiodotetrafluorobenzene, have been analysed in order to illustrate some of the potentialities of the program.

scholarly journals High-resolution X-ray diffraction determination of the electron density of 1-(8-PhSC10H6)SS(C10H6SPh-8′)-1′ with the QTAIM approach: evidence for S4 σ(4c–6e) at the naphthalene peri-positions

RSC Advances ◽  
2018 ◽  
Vol 8 (18) ◽  
pp. 9651-9660 ◽  
Author(s):  
Yutaka Tsubomoto ◽  
Satoko Hayashi ◽  
Waro Nakanishi ◽  
Lucy K. Mapp ◽  
Simon J. Coles
Keyword(s):  
High Resolution ◽  
Electron Density ◽  
X Ray Diffraction ◽  
Ray Method ◽  
X Ray ◽  
Diffraction Determination

The nature of S4 σ(4c–6e) at the 1,8-positions of naphthalene is elucidated via a high-resolution X-ray method with the QTAIM approach.

X-ray diffraction determination of a semiconductor epilayer unit cell oriented and distorted arbitrarily

1993 ◽  
Vol 26 (4A) ◽  
pp. A181-A187 ◽  
Author(s):  
B F Usher ◽  
G W Smith ◽  
S J Barnett ◽  
A M Keir ◽  
A D Pitt
Keyword(s):  
Unit Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Determination

X-Ray Diffraction Determination of Metallurgical Damage in Turbo Blower Rotor Shafts

1988 ◽  
Vol 142 ◽  
Author(s):  
John F. Porter ◽  
Dan O. Morehouse ◽  
Mike Brauss ◽  
Robert R. Hosbons ◽  
John H. Root ◽  
...  
Keyword(s):  
Residual Stress ◽  
Hole Drilling ◽  
X Ray Diffraction ◽  
X Ray ◽  
Turbo Blower ◽  
Diffraction Determination ◽  
Defence Research ◽  
Stress Profiles ◽  
Non Destructive

AbstractStudies have been ongoing at Defence Research Establishment Atlantic on the evaluation of non-destructive techniques for residual stress determination in structures. These techniques have included neutron diffraction, x-ray diffraction and blind-hole drilling. In conjunction with these studies, the applicability of these procedures to aid in metallurgical and failure analysis investigations has been explored. The x-ray diffraction technique was applied to investigate the failure mechanism in several bent turbo blower rotor shafts. All examinations had to be non-destructive in nature as the shafts were considered repairable. It was determined that residual stress profiles existed in the distorted shafts which strongly indicated the presence of martensitic microstuctures. These microstructures are considered unacceptable for these shafts due to the potential for cracking or in-service residual stress relaxation which could lead to future shaft distortion.

X‐ray diffraction determination of interfacial roughness correlation in SixGe1−x/Si and GaAs/AlxGa1−xAs superlattices

1992 ◽  
Vol 60 (24) ◽  
pp. 2986-2988 ◽  
Author(s):  
Y. H. Phang ◽  
D. E. Savage ◽  
T. F. Kuech ◽  
M. G. Lagally ◽  
J. S. Park ◽  
...  
Keyword(s):  
X Ray Diffraction ◽  
Interfacial Roughness ◽  
X Ray ◽  
Diffraction Determination

Quantitative X-ray Diffraction Determination of Leucite Thermal instability in Dental Porcelain

1991 ◽  
Vol 74 (2) ◽  
pp. 450-453 ◽  
Author(s):  
J. Rodway Mackert ◽  
Amalia L. Evans
Keyword(s):  
Thermal Instability ◽  
X Ray Diffraction ◽  
Dental Porcelain ◽  
X Ray ◽  
Diffraction Determination
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