Structural Characterization of [Zn(O2CAr4F-Ph)2(TAD)] and Determination of Its Stable Conformation by DFT Calculations

2016 ◽  
Vol 37 (6) ◽  
pp. 815-819
Author(s):  
Namseok Kim ◽  
Il Hyun Baek ◽  
Sungho Yoon
Keyword(s):  
Dft Calculations ◽  
Structural Characterization ◽  
Stable Conformation

scholarly journals Structure determination of amyrin isomers in cuticular waxes: a combined DFT/vibrational spectroscopy methodology

RSC Advances ◽  
2020 ◽  
Vol 10 (13) ◽  
pp. 7654-7660
Author(s):  
Luz D. M. Gómez-Pulido ◽  
Rafael C. González-Cano ◽  
Eva Domínguez ◽  
Antonio Heredia
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Structural Characterization ◽  
Structure Determination ◽  
Cuticular Waxes

A new methodology for the structural characterization of amyrins based on DFT calculations and Raman vibrational spectroscopy.

Expert System for Structural Characterization of Phyllosilicates: II. Application to Mixed-Layer Minerals

Clay Minerals ◽  
1994 ◽  
Vol 29 (1) ◽  
pp. 39-45 ◽  
Author(s):  
V. A. Drits ◽  
A. Plançon
Keyword(s):  
Expert System ◽  
Mixed Layer ◽  
Structural Characterization ◽  
Structural Parameters ◽  
Margin Of Error ◽  
Xrd Patterns

AbstractThe expert system described in the first part of this paper has been applied to the identification of mixed-layer phyllosilicates (mica-smectite, mica-vermiculite, chlorite-smectite, chlorite-vermiculite, chlorite-swelling chlorite, chlorite-mica, chlorite-talc, kaolinite-smectite, talc-smectite), and to the determination of their structural parameters (Reichweite, R, and proportions of constituting layers, Wi). The expert system has been run utilizing the data extracted from (1) experimental XRD patterns for which structural parameters had been evaluated by comparison with calculated patterns, or (2) patterns calculated using pre-selected values of the structural parameters. In all cases examined, the expert system provided correct conclusions concerning the identification of a mixed-layer phyllosilicate and the value of the Reichweite, while the abundances of the component layers were evaluated with a margin of error usually <5%.

Single Crystal X-Ray Structural Characterization of [BiX2(S2CNEt2)]Infinity∞, X=Cl, Br

1994 ◽  
Vol 47 (2) ◽  
pp. 405 ◽  
Author(s):  
PK Bharadwaj ◽  
AM Lee ◽  
BW Skelton ◽  
BR Srinivasan ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Sulfur Atom ◽  
Structural Characterization ◽  
Structure Determination ◽  
Room Temperature ◽  
X Ray ◽  
Structure Determinations

Single-crystal room-temperature X-ray structure determinations of the title compounds have been carried out. The two compounds are isomorphous, and isomorphous with the previously determined iodide analogue, being monoclinic, P 21/c, a ≈ 10.0, b ≈ 14.9, c ≈ 7.8 Ǻ, β ≈ 92°, Z = 4 formula units; residuals were 0.037, 0.036 for 2197, 1654 'observed' reflections for X = Cl , Br respectively. As in the iodide, the complexes are infinite polymers, with successive bismuth atoms bridged by the two halides and one sulfur atom of the ligand , which also chelates each bismuth. The structure determination of C5H5NCONEt2]2 [Cl5Bi(NC5H5)], isostructural with its thiocarbamoyl analogue, is also recorded.

Lewis-Base Adducts of Lead(II) Compounds. III. Synthesis and Structural Characterization of Mononuclear (Nitrato-O,O′)bis(1,10-phenanthroline)-(thiocyanato-N)lead(II)

1989 ◽  
Vol 42 (2) ◽  
pp. 335 ◽  
Author(s):  
LM Engelhardt ◽  
JM Patrick ◽  
AH White
Keyword(s):  
Single Crystal ◽  
Structural Characterization ◽  
Structure Determination ◽  
Title Compound ◽  
Lone Pair ◽  
Lewis Base ◽  
Lead Atom ◽  
X Ray

The isolation and single-crystal X-ray structure determination of the title compound, [(phen)2Pb(NCS)(O2NO)] is described; crystals are triclinic, P1, a 15.554(7), b 9-670(4), c 8.429(3) α 72.53(3), β 81.90(3), γ 72.88(3)� Z = 2, yielding R 0.052 for 3405 independent 'observed' reflections. The lead atom is seven-coordinate [Pb-N 2.49(1)-2.60(1) (phen), 2.89(1) (NCS); Pb-O 2.75(1), 2.89(1) �] with a large vacancy in the coordination sphere, possibly indicative of a stereochemically active lone pair.

Determination of microdistortion components and their application to structural characterization of HVPE GaN epitaxial layers

2001 ◽  
Vol 34 (10A) ◽  
pp. A30-A34 ◽  
Author(s):  
V V Ratnikov ◽  
R N Kyutt ◽  
T V Shubina ◽  
T Paskova ◽  
B Monemar
Keyword(s):  
Structural Characterization ◽  
Epitaxial Layers
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