Molecular Clusters of π-Systems:  Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies

2000 ◽  
Vol 100 (11) ◽  
pp. 4145-4186 ◽  
Author(s):  
Kwang S. Kim ◽  
P. Tarakeshwar ◽  
Jin Yong Lee
Keyword(s):  
Molecular Clusters ◽  
Theoretical Studies ◽  
Interaction Energies

Theoretical Study of Hydrogen in Cubic Gan

1996 ◽  
Vol 423 ◽  
Author(s):  
Stefan K. Estreicher ◽  
Djordje M. Maric
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Molecular Clusters ◽  
Theoretical Studies ◽  
Host Crystal ◽  
Functional Theory ◽  
Preliminary Results ◽  
Cubic Gan

AbstractPreliminary results of theoretical studies of hydrogen and hydrogen-related defects in cubic GaN are reported. Our calculations contrast with those of other authors in that the host crystal is represented by molecular clusters rather than periodic supercells, and that they are obtained using an all-electron methodology rather than the single effectiveparticle approach of density-functional theory. Our results confirm some predictions of other authors but conflict with others.

Theoretical studies of the 1-ethyl-3-methylimidazolium glycine, [EMIM][Gly], ionic liquid – water mixture — I. Prediction of the solvation and structural properties

2013 ◽  
Vol 91 (2) ◽  
pp. 143-154 ◽  
Author(s):  
Yang Wu ◽  
Li-Na Zhang ◽  
Jing-Rui Li ◽  
Xiao-Lin Zheng ◽  
Mei Hong
Keyword(s):  
Ionic Liquid ◽  
Liquid Water ◽  
Electronic Structures ◽  
Dipole Moments ◽  
Molecular State ◽  
Water Molecules ◽  
Theoretical Studies ◽  
Water Mixture ◽  
Interaction Energies ◽  
Water Effect

Gaussian-based HF/MP2 and DFT/B3LYP methods have been explored to study the microsolvation of glycine anion with water, [Gly]–(W)n, and 1-ethyl-3-methylimidazolium glycine ionic liquid (IL) with water, [EMIM][Gly](W)n, n = 1–6 and 12. The water molecules are either isolated or aggregated around [Gly]– and [EMIM][Gly]. Their electronic structures have been calculated clearly to verify the molecular state of H2O and the results were used to compare with experiments. The water effect on the interaction energies and local packing of [EMIM][Gly] is considered. We identified an important factor: the variation of [EMIM][Gly](W)n polarity with the different numbers of H2O. As the amount of H2O increases, the polar network is continuously broken up. The dipole moments are changed to be lowest when the H-bonding ability of [Gly]– is almost saturated. Meanwhile, the nonpolar groups of the cation form an enhanced aggregation. Such observation can provide initial insights for the experimental nanostructural evolution in the IL–water mixtures.

Mechanistic and theoretical studies of the photochemistry of 5,6-dihydro-2-cyanobenzobarrelene

1979 ◽  
Vol 57 (21) ◽  
pp. 2804-2811 ◽  
Author(s):  
Christopher Owen Bender ◽  
Seamus F. O'Shea
Keyword(s):  
Excited States ◽  
Theoretical Studies ◽  
Interaction Energies ◽  
Deuterium Labelling ◽  
Atom Interaction ◽  
Ci Calculations

The direct (Φ6 = 0.04) or acetone sensitized (Φ6 = 0.51) photolysis of 2-cyano-1,4-dihydro-1,4-ethanonaphthalene (5) yields 1-cyanobenzotricyclo[3.3.0.02,8]octa-3-ene (6). Deuterium labelling studies suggest that 6 derives from a Zimmerman di-π-methane rearrangement and not from the McCullough 1-cyanocyclohexene rearrangement. The observed rearrangement and regioselectivity are in accord with predictions based upon CNDO-CI calculations of changes in atom–atom interaction energies on excitation to the S1 and T1 excited states of 5.

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