Electronic structure analysis of intermetallics for crystal structure changes in Nb3Al

1994 ◽  
Vol 2 (3) ◽  
pp. 363-370 ◽  
Author(s):  
S Ito ◽  
T Fujiwara
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Structure Analysis ◽  
Structure Changes

Donor-stabilisierte Trisalkinylborane. Kristallstruktur von H5C5N–B(C≡CH)3 und Elektronenstruktur von B(C≡CH)3 / Donor-Stabilized Trisalkinylboranes. Crystal Structure of H5C5N–B (C≡CH)3 and Electronic Structure of B(C≡CH)3

1997 ◽  
Vol 52 (11) ◽  
pp. 1315-1320 ◽  
Author(s):  
Andreas Madema ◽  
Hans Pritzkow ◽  
Walter Siebert ◽  
Thomas Sommerfeld ◽  
Lorenz S. Cederbaum
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Structure Analysis ◽  
X Ray ◽  
Nmr Data

The synthesis and properties of donor-stabilized trisethinylborane compounds 1 - 3 (donor = pyridine, tetrahydrothiophene, tetrahydrofuran) and of the tris(trimethylsilylethinyl)boranediethylether adduct 4 are reported. Attempts to obtain donor-free trisorganylethinylboranes have failed. 11B NMR data of 1 - 4 and the X-ray structure analysis of 1 and 3 reveal that the boron atoms are four-coordinated. The B-C bonds in 1 are somewhat longer and the C≡C bonds shorter than in diborylacetylenes.

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

Crystal structure analysis of 4-R-phenyl-2,6-dimethyl-3,5-N-(dimethylcarbamoyl)-1,4-dihydropyridines [R=2-nitro (1), 4-methoxy (2) and 3,4-dichloro (3)]

1998 ◽  
Vol 213 (3) ◽  
Author(s):  
M. Bidya Sagar ◽  
K. Ravikumar ◽  
Y. S. Sadanandam
Keyword(s):  
Crystal Structure ◽  
Calcium Channel ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Calcium Channel Antagonists

AbstractThe crystallographic characterization of the following three calcium channel antagonists is reported here: 2,6-dimethyl-3,5-dicarbamoyl-4-[2-nitro]-1,4-dihydropyridine (

scholarly journals Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases

Pharmaceutics ◽  
2021 ◽  
Vol 13 (5) ◽  
pp. 734
Author(s):  
Aija Trimdale ◽  
Anatoly Mishnev ◽  
Agris Bērziņš
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Molecular Association ◽  
Hydroxyl Groups ◽  
Solid Phases ◽  
Solvent Molecules ◽  
Dynamics Simulations

The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed by the diOHBAs. The crystal structure analysis showed that classical carboxylic acid homodimers and ring-like hydrogen bond motifs consisting of six diOHBA molecules are prominently present in almost all analyzed crystal structures. Both experimental spectroscopic investigations and molecular dynamics simulations indicated that the extent of intramolecular bonding between carboxyl and hydroxyl groups in solution has the most significant impact on the solid phases formed by the diOHBAs. Additionally, the extent of hydrogen bonding with solvent molecules and the mean lifetime of solute–solvent associates formed by diOHBAs and 2-propanol were also investigated.

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