Conformational properties of six-membered heterocycles: accurate relative energy differences with DFT, the importance of dispersion interactions and silicon substitution effects

2009 ◽  
Vol 11 (39) ◽  
pp. 8689 ◽  
Author(s):  
Ragnar Bjornsson ◽  
Ingvar Arnason
Keyword(s):  
Relative Energy ◽  
Substitution Effects ◽  
Dispersion Interactions ◽  
Conformational Properties

scholarly journals Rotational analysis of naphthol-aromatic ring complexes stabilized by electrostatic and dispersion interactions

2022 ◽  
Author(s):  
María Mar Quesada-Moreno ◽  
Melanie Schnell ◽  
Daniel A. Obenchain
Keyword(s):  
Aromatic Ring ◽  
Substitution Effects ◽  
Rotational Analysis ◽  
Dispersion Interactions ◽  
Aromatic Species ◽  
Ring Complexes ◽  
Species Substitution

For complexes involving aromatic species, substitution effects can influence the preferred geometry.

The Possibilities for Analytical Methods in Photoemission and Low-Energy Electron Microscopy

1990 ◽  
Vol 48 (1) ◽  
pp. 348-349
Author(s):  
Ernst Bauer
Keyword(s):  
Chemical Characterization ◽  
Emission Angle ◽  
Relative Energy ◽  
Objective Lens ◽  
Chemical Information ◽  
Magnetic Lens ◽  
Incident Intensity ◽  
X Ray ◽  
Leed Pattern ◽  
Image Position

One of the major shortcomings of conventional PEEM and of LEEM is the lack of chemical information about the surface. Although the imaging of the LEED pattern in the back focal plane of the objective lens of a LEEM instrument allows chemical characterization via the crystalline structure derived from the LEED pattern, this method fails in the absence of a characteristic LEED pattern. Direct information about the atomic composition of the surface is then needed which can be best obtained from inner shell electrons either directly by x-ray-induced photoemission (XPEEM) or by x-ray- or electron-induced Auger electron emission (AEEM). These modes of excitation and imaging can be combined with conventional PEEM and LEEM in one instrument which is presently being developed. Thus a complete structural and chemical characterization becomes possible in one instrument, with parallel detection and high resolution.In contrast to LEEM, in which up to more than 50% of the incident intensity is available for image formation, the intensity of the emitted electrons is much lower in XPEEM and AEEM and the signal is much lower than the background in AEEM. Therefore, intensity I and resolution d have to be optimized simultaneously which is best done by maximizing Q = I/d2 with respect to maximum emission angle α and relative energy distribution ε = ΔVo/V accepted by the instrument. For a well-designed magnetic lens section of the cathode lens its aberrations are determined by the accelerating field F in front of the specimen. For a homogeneous accelerating field F and a cosine emission distribution one obtains for the optimum α and ε values αo,εo a radius of the minimum disc of confusion of

Novel simulation model for many-body multipole dispersion interactions

1998 ◽  
Vol 94 (3) ◽  
pp. 417-433 ◽  
Author(s):  
MARTIN VAN DER HOEF ◽  
PAUL MADDEN
Keyword(s):  
Simulation Model ◽  
Dispersion Interactions ◽  
Many Body

Masking by Object Substitution: Effects of Spatial Overlap

2002 ◽  
Author(s):  
Donald F. Graves ◽  
Keith A. Hutchison ◽  
Trammell Neill
Keyword(s):  
Substitution Effects ◽  
Spatial Overlap ◽  
Object Substitution

The conformational properties of calix[4]arenes 1h NMR and molecular mechanics calculations

1989 ◽  
Vol 86 ◽  
pp. 945-954 ◽  
Author(s):  
F. Bayard ◽  
D. Decoret ◽  
D. Pattou ◽  
J. Royer ◽  
A. Satrallah ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
1H Nmr ◽  
Molecular Mechanics Calculations ◽  
Conformational Properties

A Study On Women Employment In Food Processing Industry

2019 ◽  
Vol 118 (1) ◽  
pp. 101-113
Author(s):  
SNIGDHA PREETHI R. V ◽  
Dr. M. VALLIAPPAN
Keyword(s):  
Food Processing ◽  
Economic Activity ◽  
Working Women ◽  
Work Force ◽  
Substitution Effects ◽  
Economic Power ◽  
Demographic Dividend ◽  
Food Processing Industry ◽  
Cooperation Rate ◽  
Structural Shifts

The present study details the women employment and the overwhelming potential help for women to get the economic power and to change a gender connection on the employment market. Working women pick up a considerable measure of new skill and abilities associated with driving an organization as well as with personal improvement. Besides, they also conceded that more prominent support women in the market may contribute to defeat a stereotypical picture of woman as a mother and spouse. This is fought to be principally a result of structural shifts in the economy, changing effect of wage and substitution effects and an increase in instruction levels of women in the populace. Our results also suggest that development without any other person's information is not sufficient to increase women's economic activity, but instead the dynamics of development matter. These findings are especially imperative to help design policies to enhance women's work force cooperation rate so that India can take complete favorable position of its upcoming demographic dividend.

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

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