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

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...

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

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.

Comprehensive theoretical study of all 1812 C60 isomers

2017 ◽  
Vol 19 (22) ◽  
pp. 14296-14305 ◽  
Author(s):  
Rebecca Sure ◽  
Andreas Hansen ◽  
Peter Schwerdtfeger ◽  
Stefan Grimme
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Stability Criteria ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
High Level

All 1812 C60 isomers are investigated with high-level quantum chemical methods to benchmark semiempirical approaches and find appropriate stability criteria.

A Theoretical Study of the OH + HN2 Reaction

2013 ◽  
Vol 321-324 ◽  
pp. 314-317
Author(s):  
Tian Cheng Xiang ◽  
Hong Yan Si
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Potential Surface ◽  
Single Point ◽  
Point Energy ◽  
Energy Calculations ◽  
High Level

The singlet potential surface of the OH + HN2 reaction has been investigated at the B3LYP/6-311++G (3df, 3pd) level. The single-point energy calculations are performed at the high-level CCSD (T) / 6-311++G (3df, 3pd) for more accurate energy values. DFT calculations show that the most favorable association way starts with a barrierless addition of the OH to HN2 leading to HNN-OH (im6). The adduct im6 goes through an H shift from N atom to O atom, forming the product of H2O and N2.

scholarly journals Spectroscopic and Theoretical Study of the Intramolecular π-Type Hydrogen Bonding and Conformations of 2-Cyclopenten-1-ol

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1106
Author(s):  
Esther J. Ocola ◽  
Jaan Laane
Keyword(s):  
Hydrogen Bonding ◽  
Internal Rotation ◽  
Energy Surface ◽  
Theoretical Study ◽  
Conformational Dynamics ◽  
The Other ◽  
Basis Set ◽  
Ring Puckering ◽  
High Level ◽  
Calculated Distance

The conformations of 2-cyclopenten-1-ol (2CPOL) have been investigated by high-level theoretical computations and infrared spectroscopy. The six conformational minima correspond to specific values of the ring-puckering and OH internal rotation coordinates. The conformation with the lowest energy possesses intramolecular π-type hydrogen bonding. A second conformer with weaker hydrogen bonding has somewhat higher energy. Ab initio coupled-cluster theory with single and double excitations (CCSD) was used with the cc-pVTZ (triple-ζ) basis set to calculate the two-dimensional potential energy surface (PES) governing the conformational dynamics along the ring-puckering and internal rotation coordinates. The two conformers with the hydrogen bonding lie about 300 cm−1 (0.8 kcal/mole) lower in energy than the other four conformers. The lowest energy conformation has a calculated distance of 2.68 Å from the hydrogen atom on the OH group to the middle of the C=C double bond. For the other conformers, this distance is at least 0.3 Å longer. The infrared spectrum in the O-H stretching region agrees well with the predicted frequency differences between the conformers and shows the conformers with the hydrogen bonding to have the lowest values. The infrared spectra in other regions arise mostly from the two hydrogen-bonded species.

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