Gas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reaction

doi:10.1016/J.THEOCHEM.2003.11.008

Paper

DOI: 10.1016/J.THEOCHEM.2003.11.008

Gas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reaction

Published Mar 1, 2004 · M. Gholami, M. Izadyar

Journal of Molecular Structure-theochem

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The retro-cheletropic ene reactions of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde involve an asynchronous concerted mechanism with a primary kinetic isotope effect of 3.8

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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References

DOI: 10.1002/POC.587

Gas-phase kinetics and mechanism of diallyl sulfide thermal decomposition

Diallyl sulfide pyrolysis is a homogeneous, unimolecular reaction with a first-order rate law and a concerted and non-synchronous mechanism at temperatures between 433 and 463 K.

2003·15citations·M. Gholami et al.·Journal of Physical Organic Chemistry

Journal of Physical Organic Chemistry

DOI: 10.1002/JLAC.199619961127

Dyotrope Wasserstoffübertragung in Dihydrosesqui‐ und in Dihydro‐syn‐sesterbicyclo[2.2.2]octenen

Dyotropic hydrogen transfer in dihydrosesquibicyclo[2.2.2]octenes is thermoneutral and reversible, with the interaction between stacked and isolated double bonds changing from repulsive to slightly attractive.

1996·6citations·W. Grimme et al.·Liebigs Annalen

Liebigs Annalen

DOI: 10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Redundant internal coordinates significantly improve optimization efficiency in molecular geometries and transition states compared to Cartesian and nonredundant coordinates.

1996·2161citations·C. Peng et al.·Journal of Computational Chemistry

Journal of Computational Chemistry

DOI: 10.1103/PHYSREVA.38.3098

Density-functional exchange-energy approximation with correct asymptotic behavior.

Our gradient-corrected density-functional approximation accurately fits the exchange energies of atomic systems, surpassing previous functionals with two or more parameters.

1988·37274citations·A. Becke·Physical review. A, General physics

Physical review. A, General physics

DOI: 10.1103/PHYSREVB.37.785

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

The Colle-Salvetti correlation-energy formula can accurately predict correlation energies within a few percent for various atoms, positive ions, and molecules.

1988·72325citations·Chengteh Lee et al.·Physical review. B, Condensed matter

Physical review. B, Condensed matter

DOI: 10.1021/ar50107a003

AB INITIO Molecular Orbital Theory

Molecular orbital theory offers an effective alternative to experiment for accurate predictions of chemical phenomena, offering a powerful research tool for experimental chemists.

1986·8245citations·W. Hehre

DOI: 10.1063/1.445134

Natural bond orbital analysis of near‐Hartree–Fock water dimer

Hydrogen bonding in the water dimer relies on 'charge transfer' interactions, and without these interactions, the water dimer would be 3-5 kcal/mol repulsive at equilibrium distance.

1983·2435citations·A. E. Reed et al.·Journal of Chemical Physics

Journal of Chemical Physics

Citations

DOI: 10.1007/s13738-013-0311-8

Computational study on the mechanism of N-phenylimine derivatives’ pyrolysis reaction in the gas phase

The pyrolysis reactions of N-phenylimine derivatives show greater reactivity than R2, with the SCT correction providing the best agreement with experimental data.

2014·1citation·M. Izadyar·Journal of the Iranian Chemical Society

Journal of the Iranian Chemical Society

DOI: 10.3184/146867813X13744829848080

N-Phenyl-1-methyl-6-methylenecyclohexa-2,4-dienylmethanimine retro cheletropic-ene reaction, a theoretical kinetic study

The retro-cheletropic ene reaction of N-phenyl-1-methyl-6-methylenecyclohexa-2,4-dienylmethanimine (R) and its deuterated derivative (D) proceeds through an asynchronous concerted mechanism, with a primary kinetic is

2013·0citations·M. Izadyar·Progress in Reaction Kinetics and Mechanism

Progress in Reaction Kinetics and Mechanism

DOI: 10.1021/jp312746y

Quantum chemistry aspects of the solvent effects on 3,4-dimethyl-2,5-dihydrothiophen-1,1-dioxide pyrolysis reaction.

Nonpolar solvents improve the reaction rate in retro-ene reactions, as shown by theoretical calculations and experimental data.

2013·18citations·M. Izadyar et al.·The journal of physical chemistry. A

The journal of physical chemistry. A

DOI: 10.1016/J.MOLSTRUC.2012.10.055

Combination of X-ray crystallography and theoretical study to evaluate the effect of NH⋯OP versus NH⋯OC hydrogen bonds on the NH stretching frequencies

The stronger NHOP hydrogen bond creates more changes in the NH stretching frequency than the weaker NHOC hydrogen bond, affecting the absorption band assignments.

2013·15citations·M. Pourayoubi et al.·Journal of Molecular Structure

Journal of Molecular Structure

DOI: 10.3184/146867812X13467740390959

Gas Phase Pyrolysis Reaction of 1-pyrazoline: A Theoretical Kinetic Study

The gas phase pyrolysis reaction of 1-pyrazoline can occur through two mechanisms, molecular and radical, with the molecular mechanism being more suitable for cyclopropane formation and the radical mechanism for propene formation.

2012·3citations·M. Izadyar et al.·Progress in Reaction Kinetics and Mechanism

Progress in Reaction Kinetics and Mechanism