scholarly journals Combined experimental and theoretical study of long-range H–F interactions in α-fluoro amides

2019 ◽  
Vol 55 (16) ◽  
pp. 2253-2256 ◽  
Author(s):  
Elena Cosimi ◽  
Nils Trapp ◽  
Marc-Olivier Ebert ◽  
Helma Wennemers
Keyword(s):  
Long Range ◽  
Theoretical Study ◽  
Computational Approach ◽  
Insight Into

A combined experimental and computational approach provided insight into the nature and conformational dependence of long-range 4JHF couplings in α-fluoro amides.

Insight into the Thiol-yne Kinetics via a Computational Approach

2021 ◽  
Author(s):  
Volkan Fındık ◽  
Betul Tuba Varinca ◽  
Isa Degirmenci ◽  
Safiye Sag Erdem
Keyword(s):  
Computational Approach ◽  
Insight Into

scholarly journals Visualising Ostia’s Processional Landscape Through a Multi-Layered Computational Approach: Case Study of the Cult of the Magna Mater

2019 ◽  
Vol 5 (1) ◽  
pp. 444-467
Author(s):  
Katherine A. Crawford
Keyword(s):  
Network Analysis ◽  
Computational Approach ◽  
Urban Network ◽  
Agent Based ◽  
Agent Based Modelling ◽  
Existing Problems ◽  
Layered Approach ◽  
Religious Landscape ◽  
Insight Into

AbstractOstia, the ancient port of Rome, had a rich religious landscape. How processional rituals further contributed to this landscape, however, has seen little consideration. This is largely due to a lack of evidence that attests to the routes taken by processional rituals. The present study aims to address existing problems in studying processions by questioning what factors motivated processional movement routes. A novel computational approach that integrates GIS, urban network analysis, and agent-based modelling is introduced. This multi-layered approach is used to question how spectators served as attractors in the creation of a processional landscape using Ostia’s Campo della Magna Mater as a case study. The analysis of these results is subsequently used to gain new insight into how a greater processional landscape was created surrounding the sanctuary of the Magna Mater.

Through-Space Transmission of 19F-13C Coupling Via an Intermediate Bond. An Experimental and Theoretical Study

1987 ◽  
Vol 40 (12) ◽  
pp. 1923 ◽  
Author(s):  
ID Rae ◽  
ID Rae ◽  
A Staffa ◽  
A Staffa ◽  
AC Diz ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Lone Pair ◽  
Electron Excitation ◽  
Carbonyl Groups ◽  
Polarization Propagator ◽  
Close Proximity ◽  
Fermi Contact ◽  
Intramolecular Hydrogen ◽  
Intermediate Bond ◽  
Insight Into

In order to obtain a deeper insight into the title effect, several compounds with an F atom very close to a C-H of a nearby functional group were synthesized and the relevant couplings measured. The most conspicuous case was that of 8-fluoro-2-hydroxynaphthalene-1-carbaldehyde where a close proximity between the F and H atoms is the result of fluorine-oxygen repulsion and the formation of an intramolecular hydrogen bond between the hydroxyl and carbonyl groups. The experimental four-bond J(F,CHO) coupling is 26.2 Hz. A compound very similar to this one, but without the OH group, was chosen on which to perform a polarization propagator analysis of the through-space (TS) coupling pathways, at the RPA-INDO level. The expression for the TS coupling in terms of the projected polarization propagator and perturbators was numerically analysed. It is found that this coupling is completely dominated by a TS component of the Fermi contact (FC) term, the main features of which are: ( i ) It decays exponentially with the F-H distance; (ii) Its main contribution comes from an electron excitation involving the F lone-pair, the C-H bond of the CHO moiety and its corresponding antibonding orbital;(iii) The π-type lone-pair does not contribute to the TS coupling pathway of the FC term.

ChemInform Abstract: Chromium-Induced Molecular Assemblies and Long Range Ordering in Collagenous Tissues: A Conceptual Insight into Chromium Tanning

ChemInform ◽  
2010 ◽  
Vol 30 (29) ◽  
pp. no-no
Author(s):  
R. Gayatri ◽  
Rama Rajaram ◽  
Balachandran Unni Nair ◽  
F. Chandrasekaran ◽  
T. Ramasami
Keyword(s):  
Long Range ◽  
Molecular Assemblies ◽  
Long Range Ordering ◽  
Collagenous Tissues ◽  
Insight Into

The Aerodynamics of Trailing-Edge-Cooled Transonic Turbine Blades: Part 2 — Theoretical and Computational Approach

1997 ◽  
Author(s):  
Mathias Deckers ◽  
John D. Denton
Keyword(s):  
Transonic Flow ◽  
Theoretical Study ◽  
Computational Study ◽  
Control Volume ◽  
Turbine Blades ◽  
Computational Approach ◽  
Trailing Edge ◽  
Time Marching ◽  
Transonic Turbine ◽  
Volume Method

A theoretical and computational study into the aerodynamics of trailing-edge-cooled transonic turbine blades is described in this part of the paper. The theoretical study shows that, for unstaggered blades with coolant ejection, the base pressure and overall loss can be determined exactly by a simple control volume analysis. This theory suggests that a thick, cooled trailing edge with a wide slot can be more efficient than a thin, solid trailing edge. An existing time-marching finite volume method is adapted to calculate the transonic flow with trailing edge coolant ejection on a structured, quasi-orthogonal mesh. Good overall agreement between the present method, inviscid and viscous, and experimental evidence is obtained.

H3O2 Bridging Ligand in a Metal–Organic Framework. Insight into the Aqua-Hydroxo↔Hydroxyl Equilibrium: A Combined Experimental and Theoretical Study

2013 ◽  
Vol 135 (15) ◽  
pp. 5782-5792 ◽  
Author(s):  
Richard F. D’Vries ◽  
Victor A. de la Peña-O’Shea ◽  
Natalia Snejko ◽  
Marta Iglesias ◽  
Enrique Gutiérrez-Puebla ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Metal Organic Framework ◽  
Bridging Ligand ◽  
Metal Organic ◽  
Insight Into ◽  
Organic Framework
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