High-level theoretical study of the conformational equilibrium of n-pentane

2002 ◽  
Vol 116 (4) ◽  
pp. 1296-1302 ◽  
Author(s):  
A. Salam ◽  
M. S. Deleuze
Keyword(s):  
Conformational Equilibrium ◽  
Theoretical Study ◽  
High Level

Theoretical study of the Cl(2P) + SiH4 reaction: Global potential energy surface and product pair-correlated distributions. Comparison with experiment.

2021 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
Jose Carlos Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Title Reaction ◽  
Comparison With Experiment ◽  
Explicitly Correlated ◽  
High Level ◽  
First Time ◽  
Product Pair

For the theoretical study of the title reaction, an analytical full-dimensional potential energy surface named PES-2021 was developed for the first time, by fitting high-level explicitly-correlated ab initio data. This...

The proton-bound complex Cl−⋯H-CCl3: A high-level theoretical study

2007 ◽  
Vol 267 (1-3) ◽  
pp. 308-314 ◽  
Author(s):  
P. Botschwina ◽  
R. Oswald ◽  
V. Dyczmons
Keyword(s):  
Theoretical Study ◽  
High Level

scholarly journals Radiation forces study of a Laguerre Gaussian beam type TEM∗01 on a dielectric sphere in the Rayleigh scattering regime

DYNA ◽  
2019 ◽  
Vol 86 (210) ◽  
pp. 187-193
Author(s):  
Darby Paez Amaya ◽  
Martha Lucía Molina Prado ◽  
Néstor Alonso Arias Hernández
Keyword(s):  
Rayleigh Scattering ◽  
Theoretical Study ◽  
Optical Tweezer ◽  
Phenomenological Analysis ◽  
Dielectric Sphere ◽  
Radiation Forces ◽  
Linearly Polarized ◽  
Beam Type ◽  
High Level ◽  
Mode Tem

From the invention of the Optical Tweezer (OT) in 1986, these devices have been considered as high-level tools for research in the areas such as biology and microbiology. A theoretical study obtaining equations for gradient and scattering forces that exert an OT when the illumination beam is a doughnut-shaped mode TEM∗01 linearly polarized is realized. This work focuses on the behavior of radiation forces on a dielectric sphere in the Rayleigh regime. In order to facilitate the phenomenological analysis of the behavior of the radiation forces a graphical user interface is created.

A High-Level Theoretical Study on the Gas-Phase Identity Methyl Transfer Reactions

2002 ◽  
Vol 106 (6) ◽  
pp. 1081-1087 ◽  
Author(s):  
Ikchoon Lee ◽  
Chang Kon Kim ◽  
Chang Kook Sohn ◽  
Hong Guang Li ◽  
Hai Whang Lee
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Transfer Reactions ◽  
Methyl Transfer ◽  
High Level

Theoretical study of solvent effects on the conformational equilibrium and electronic spectra of 2,2′-bipyridine derivatives

2007 ◽  
Vol 811 (1-3) ◽  
pp. 169-174 ◽  
Author(s):  
Catherine Blanchet-Boiteux ◽  
Pascale Friant-Michel ◽  
Alain Marsura ◽  
Jean-Bernard Regnouf-de-Vains ◽  
Manuel F. Ruiz-López
Keyword(s):  
Solvent Effects ◽  
Electronic Spectra ◽  
Conformational Equilibrium ◽  
Theoretical Study

Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

2003 ◽  
Vol 632 (1-3) ◽  
pp. 197-206 ◽  
Author(s):  
Sergio Martı́ ◽  
Juan Andrés ◽  
Vicent Moliner ◽  
Estanislao Silla ◽  
Iñaki Tuñón ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Gas Phase ◽  
Conformational Equilibrium ◽  
Theoretical Study

On the possibility of conversion of strained bridgehead alkenes into carbenes via 1,2 hydrogen and 1,2 carbon migrations. A theoretical study of the rearrangements in the adamantene and protoadamantene systems

1998 ◽  
Vol 76 (6) ◽  
pp. 851-861 ◽  
Author(s):  
Gennady V Shustov ◽  
Michael TH Liu
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Theoretical Study ◽  
Activation Barrier ◽  
Main Channel ◽  
Diels Alder ◽  
Activation Barriers ◽  
Ab Initio Computation ◽  
Carbon Migration ◽  
High Level

Rearrangements of 2-adamantene 3, adamantylidene 4, and 4-protoadamantylidene 5 have been studied theoretically using high level ab initio computations. Adamantene 3 and adamantylidene 4 have singlet ground states. The conversion of 3 into 4 via 1,2 hydrogen migration ( Δ Gdouble dagger = 69.1 kcal mol-1) cannot compete with 1,2 carbon migration of 3 to 5 (30.3 kcal mol-1). The singlet carbene 5 rearranges to 2,4-dehydroadamantane 6 and 4,5-protoadamantene 9 via 1,3H and 1,2H shifts, respectively, with identical activation barriers of 8.8 kcal mol-1. The 1,2 migration of the bridge hydrogen in 5 leading to 3,4 protoadamantene 8 has a higher activation barrier (37.2 kcal mol-1). A retro Diels-Alder cycloaddition of 3 to 5-allyl-3-methylenecyclohex-1-ene 7 is the main channel of the unimolecular conversion of 3 ( Δ Gdouble dagger = 20.5 kcal mol-1). A predicted ratio of 7 > > 6 approx 9 of the products of thermolysis of 3 is in agreement with experimental data. The rearrangement of 4 into 6 via the 1,3H shift ( Δ Gdouble dagger = 11.8 kcal mol-1) dominates over the 1,2C shift of 4 to 8 (13.5 kcal mol-1), also in accord with experiment.Key words: adamantene, protoadamantenes, carbenes, rearrangements, ab initio, computation.

Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)-S-Nicotine

ChemPhysChem ◽  
2014 ◽  
Vol 16 (2) ◽  
pp. 342-352 ◽  
Author(s):  
Pilar Gema Rodríguez Ortega ◽  
Manuel Montejo ◽  
Juan Jesus López González
Keyword(s):  
Circular Dichroism ◽  
Conformational Equilibrium ◽  
Theoretical Study ◽  
Vibrational Circular Dichroism ◽  
Circular Dichroïsm

Theoretical study of the conformational equilibrium of 1,4-dioxane in gas phase, neat liquid, and dilute aqueous solutions

2013 ◽  
Vol 132 (10) ◽  
Author(s):  
Rute Barata-Morgado ◽  
M. Luz Sánchez ◽  
Ignacio Fdez. Galván ◽  
José C. Corchado ◽  
M. Elena Martín ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Gas Phase ◽  
Conformational Equilibrium ◽  
Theoretical Study ◽  
Dilute Aqueous Solutions
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