Ab initio SCF + CI calculation of rotational energy barriers in CH 2 —X—CH 2 species
F. Volatron
Canadian Journal of Chemistry, 1984
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Effect of heteroatoms in determining the rotational barrier around carbon–carbon double bond in substituted ethylenes. An MO ab initio theoretical study
Ferdinando Taddei
Journal of Molecular Structure: THEOCHEM, 2001
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Interconversions of Phenylcarbene, Cycloheptatetraene, Fulvenallene, and Benzocyclopropene. A Theoretical Study of the C 7 H 6 Energy Surface
Curt Wentrup
The Journal of Organic Chemistry, 1996
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Molecular orbital theory of the electronic structure of molecules. 39. Highly unusual structures of electron-deficient carbon compounds. Reversal of van't Hoff stereochemistry in BBC ring systems
D. Cremer, Karsten Krogh-Jespersen
Journal of The American Chemical Society, 1979
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Perpendicular effects on transition states. 2. Energy profiles and reaction surfaces
Noam Agmon
1987
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Chemical consequences of orbital interactions. 13. Ab initio molecular orbital study of the geometries, properties, and protonation of alkyl chlorides
Michael Cournoyer
Journal of the American Chemical Society, 1978
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Rotational barriers. 2. Energies of alkane rotamers. An examination of gauche interactions
Mark Murcko
Journal of The American Chemical Society, 1988
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Indo theoretical studies: torsional barriers of vinyl groups on cyclopropane rings
Charles Pittman
Journal of Molecular Structure, 1973
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Molecular mechanics (MM3) calculations on aldehydes and ketones
Ahammadunny Pathiaseril
Journal of the American Chemical Society, 1991
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A structural ab initio study of the T1 triplet state of acetaldehyde. The effects of electron correlation and additional functions in the basis set
Alfonso Niño
Journal of Molecular Structure: THEOCHEM, 1994
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Ab initio investigations of structural and energetic properties of hindered aryl alkyl ketones
M. Z. kassaee
Journal of Molecular Structure: THEOCHEM, 2003
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The origin of the barriers to thermally allowed, six-electron, pericyclic reactions: the effect of homo-homo interactions on the trimerization of acetylene
Mónica Dios
Journal of the American Chemical Society, 1985
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The Rotational Barrier in Ethane: A Molecular Orbital Study
Gabriel Cuevas
Molecules, 2012
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Comparative reactivities of hydrocarbon carbon-hydrogen bonds with a transition-metal complex
Frank Feher
Accounts of Chemical Research, 1989
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Exploration of the potential energy surface of C4H4 for rearrangement and decomposition reactions of vinylacetylene: A computational study. Part I
E. Kraka
Physical Chemistry Chemical Physics, 2006
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A Clear Correlation between the Diradical Character of 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene
Bernd Engels
Journal of the American Chemical Society, 2010
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An MC-SCF study of the thermal cycloaddition of two ethylenes
Glauco Tonachini
Journal of The American Chemical Society, 1985
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The description of chemical reactions by the method of the Full Optimized Reaction Space. The ring-opening of unsubstituted and substituted cyclopropylidene to allene
Petros Valtazanos
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The C 4 H 6 •+ Potential Energy Surface. 2. The Reaction of Ethylene Radical Cation with Acetylene
Zdenek Chval
The Journal of Physical Chemistry A, 1998
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A combined crossed beam and ab initio investigation on the reaction of carbon species with C 4 H 6 isomers. I. The 1,3-butadiene molecule
Ina Hahndorf
Chemical Physics, 2000
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Ab initio Quantum-Mechanical Calculations of Molecular Structure and Conformations of 2,2-Dichloroethanal in the Ground and Excited Lowest Triplet States
A. Abramenkov
2001
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From energy profiles to structure-reactivity correlations
Noam Agmon
1981
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Intramolecular dynamics for the organic chemist
Kevin Lehmann
Accounts of Chemical Research, 1992
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Theoretical determination of molecular structure and conformation. 20. Reevaluation of the strain energies of cyclopropane and cyclobutane carbon-carbon and carbon-hydrogen bond energies, 1,3 interactions, and .sigma.-aromaticity
Dieter Cremer
Journal of The American Chemical Society, 1986
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Two State Reactivity Paradigm in Catalysis. The Example of XH (X = O, N, C) and CC Bonds Activation Mediated by Transition Metal Compounds
Nino Russo
Computational Modeling for Homogeneous and Enzymatic Catalysis, 2008
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Reactions of Monomeric [1,2,4-(Me3C)3C5H2]2CeH and CO with or without H2: An Experimental and Computational Study
Odile Eisenstein
Journal of the American Chemical Society, 2007
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Octahedral metal carbonyls. 78. Mechanism of alkane displacement by 1-hexene from (alkane)pentacarbonyltungsten complexes (alkane = cyclohexane, n-heptane). Estimates of the alkane-tungsten bond strengths in condensed media
Khalil Asali
Inorganic Chemistry, 1991
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Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study
Txoni Matxain
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Application of potential energy calculations to organic chemistry. Part 16. Further examples of enhanced lengthening of strained carbon-carbon bonds by orbital interactions
Carlos Jaime
The Journal of Organic Chemistry, 1983
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Theoretical study of the intramolecular CH/pi interaction effect on rotation energy barriers in 1-pentene, 2,2 '-diisopropyl biphenyl and some amino and nitro derivatives
Mathieu Linares
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004
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Comparative theoretical study of transition structures, barrier heights, and reaction energies for the intramolecular tautomerization in acetaldehyde/vinyl alcohol and acetaldimine/vinylamine systems
V. Safont
International Journal of Quantum Chemistry, 1998
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A new C–C bond formation model based on the quantum chemical topology of electron density
Luis Ramon Domingo Asensi
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Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study
Patricia Perez
The Journal of Organic Chemistry, 2008
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