Computational study of the transition state of the 2,4-dimethyl-2,4-pentanediol pyrolysis reaction in gas phase by ab initio methods

E. Echeverría; J.A. Guaregua

doi:10.3233/jcm-140496

Computational study of the transition state of the 2,4-dimethyl-2,4-pentanediol pyrolysis reaction in gas phase by ab initio methods

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-140496 ◽

2014 ◽

Vol 14 (1-3) ◽

pp. 195-205

Author(s):

E. Echeverría ◽

J.A. Guaregua

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Computational Study ◽

Ab Initio Methods ◽

Pyrolysis Reaction

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Computational study of molecular geometries, and vibrational characteristics of two liquid crystalline disubstituted biphenylcyclohexanes using ab-initio methods

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2019.1655975 ◽

2019 ◽

Vol 682 (1) ◽

pp. 27-43

Author(s):

Seema Prasad ◽

Durga P. Ojha

Keyword(s):

Ab Initio ◽

Liquid Crystalline ◽

Computational Study ◽

Ab Initio Methods ◽

Vibrational Characteristics

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A theoretical ab initio and Monte Carlo simulation study of the pyridine+CCl2 reaction kinetics in the gas phase and in carbon tetrachloride solution using canonical flexible transition state theory

Physical Chemistry Chemical Physics ◽

10.1039/a808723g ◽

1999 ◽

Vol 1 (6) ◽

pp. 1031-1036 ◽

Cited By ~ 2

Author(s):

Josefredo R. Pliego, Jr. ◽

Wagner B. De Almeida

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Carbon Tetrachloride ◽

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Simulation Study ◽

Transition State Theory ◽

State Theory ◽

Monte Carlo Simulation Study

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Is There a Transition-State Imbalance for Proton Transfers in the Gas Phase? Ab Initio Study of the Carbon-to-Carbon Proton Transfer from Acetaldehyde to Its Enolate Ion

Journal of the American Chemical Society ◽

10.1021/ja00091a052 ◽

1994 ◽

Vol 116 (12) ◽

pp. 5405-5413 ◽

Cited By ~ 26

Author(s):

Claude F. Bernasconi ◽

Philip J. Wenzel

Keyword(s):

Proton Transfer ◽

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Proton Transfers

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Determination of the molecular structure of (CH3)3SiCHCH2 by gas-phase electron diffraction and ab initio methods

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09420-3 ◽

1997 ◽

Vol 403 (3) ◽

pp. 199-206 ◽

Cited By ~ 9

Author(s):

Elizabeth M. Page ◽

David A. Rice ◽

Robin Walsh ◽

Kolbjorn Hagen

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Methods ◽

Gas Phase Electron Diffraction

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Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Variational Transition State Theory ◽

Gas Phase Reaction ◽

Variational Transition State

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Kinetics and mechanism of diallyl sulfoxide pyrolysis; a combined theoretical and experimental study in the gas phase

RSC Advances ◽

10.1039/c4ra11403e ◽

2014 ◽

Vol 4 (108) ◽

pp. 62809-62816 ◽

Cited By ~ 1

Author(s):

M. Izadyar ◽

M. R. Gholami

Keyword(s):

Experimental Study ◽

Gas Phase ◽

Computational Study ◽

Kinetics And Mechanism ◽

Pyrolysis Reaction

A combined experimental and computational study was carried out on the gas phase pyrolysis reaction of diallylsulfoxide.

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DFT and Ab initio computational study on the reactivity sites of the GABA and its agonists, such as CACA, TACA, DABA, and muscimol: In the gas phase and dielectric media

International Journal of Quantum Chemistry ◽

10.1002/qua.22809 ◽

2010 ◽

Vol 111 (14) ◽

pp. 3938-3948

Author(s):

Goncagül Serdaroğlu

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Computational Study ◽

Dielectric Media

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Comparison of Several Semiempirical and ab Initio Methods for Transition State Structure Characterization. Addition of CO2 to CH3NHCONH2

The Journal of Physical Chemistry ◽

10.1021/j100065a020 ◽

1994 ◽

Vol 98 (14) ◽

pp. 3664-3668 ◽

Cited By ~ 8

Author(s):

J. Andres ◽

V. Moliner ◽

J. Krechl ◽

E. Silla

Keyword(s):

Transition State ◽

Ab Initio ◽

Structure Characterization ◽

Ab Initio Methods ◽

State Structure ◽

Transition State Structure

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A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00165c ◽

2016 ◽

Vol 18 (30) ◽

pp. 20007-20027 ◽

Cited By ~ 50

Author(s):

Barbara Marchetti ◽

Tolga N. V. Karsili ◽

Michael N. R. Ashfold ◽

Wolfgang Domcke

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Radiative Decay ◽

Computational Study ◽

Computational Approach ◽

Dna Bases ◽

Base Pairs ◽

Bottom Up ◽

Photophysical Processes ◽

Uv Excitation

A systematic computational study of non-radiative decay pathways following UV excitation of selected heterocycles, DNA bases, nucleosides and base-pairs in the gas phase.

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Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride

Journal of the American Chemical Society ◽

10.1021/ja00096a041 ◽

1994 ◽

Vol 116 (17) ◽

pp. 7797-7800 ◽

Cited By ~ 53

Author(s):

Wei-Ping Hu ◽

Donald G. Truhlar

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Single Molecule ◽

Methyl Chloride ◽

Single Molecule Level ◽

Sn2 Reaction

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