Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison withab initio SCF computations

1984 ◽  
Vol 66 (1) ◽  
pp. 1-20 ◽  
Author(s):  
Nohad Gresh ◽  
Pierre Claverie ◽  
Alberte Pullman
Keyword(s):  
Molecular Conformation ◽  
Intramolecular Interaction ◽  
Theoretical Studies ◽  
Interaction Energies

A dramatic conformational effect of multifunctional zwitterions on zeolite crystallization

2020 ◽  
Vol 56 (93) ◽  
pp. 14693-14696
Author(s):  
Lei Dong ◽  
Dong Zhai ◽  
Zhuwen Chen ◽  
Guangchao Zheng ◽  
Yanding Wang ◽  
...  
Keyword(s):  
Crystal Growth ◽  
Functional Groups ◽  
Molecular Conformation ◽  
Zeolite Synthesis ◽  
Theoretical Studies ◽  
Remarkable Effect ◽  
Conformational Effect ◽  
Lta Zeolite ◽  
Organic Functional Groups ◽  
Experimental And Theoretical Studies

Carnitine functions as a mesoporogen in LTA zeolite synthesis whereas acetylcarnitine acts as a crystal growth modifier. Experimental and theoretical studies reveal a remarkable effect of molecular conformation on the roles of organic functional groups during zeolite crystallization.

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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