Enthalpy of Formation of the Cyclopentadienyl Radical:  Photoacoustic Calorimetry and ab Initio Studies

Paulo M. Nunes; Filipe Agapito; Benedito J. Costa Cabral; Rui M. Borges dos Santos; José A. Martinho Simões

doi:10.1021/jp060325n

Enthalpy of Formation of the Cyclopentadienyl Radical: Photoacoustic Calorimetry and ab Initio Studies

The Journal of Physical Chemistry A ◽

10.1021/jp060325n ◽

2006 ◽

Vol 110 (15) ◽

pp. 5130-5134 ◽

Cited By ~ 17

Author(s):

Paulo M. Nunes ◽

Filipe Agapito ◽

Benedito J. Costa Cabral ◽

Rui M. Borges dos Santos ◽

José A. Martinho Simões

Keyword(s):

Ab Initio ◽

Enthalpy Of Formation ◽

Photoacoustic Calorimetry ◽

Cyclopentadienyl Radical

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An ab initio quantum chemical study of the electronic structure and stability of the pyrrolyl radical: Comparison with the isoelectronic cyclopentadienyl radical

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00558-2 ◽

1998 ◽

Vol 290 (4-6) ◽

pp. 391-398 ◽

Cited By ~ 17

Author(s):

George B Bacskay ◽

Muhamad Martoprawiro ◽

John C Mackie

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Structure And Stability ◽

Cyclopentadienyl Radical

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Erratum: ?Kinetics of the cyclopentadiene decay and the recombination of cyclopentadienyl radicals with H-atoms: Enthalpy of formation of the cyclopentadienyl radical?, Int J Chem Kinet 2001, 33, 821

International Journal of Chemical Kinetics ◽

10.1002/kin.10044 ◽

2002 ◽

Vol 34 (3) ◽

pp. 209-222 ◽

Cited By ~ 4

Author(s):

K. Roy ◽

M. Braun-Unkhoff ◽

P. Frank ◽

Th. Just

Keyword(s):

Enthalpy Of Formation ◽

Cyclopentadienyl Radical ◽

Kinetics Of

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Enthalpy of Formation and Strain of Norbornane from Thermochemical Measurements and from ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0490554 ◽

2004 ◽

Vol 108 (31) ◽

pp. 6575-6580 ◽

Cited By ~ 14

Author(s):

Sergey P. Verevkin ◽

Vladimir N. Emel'yanenko

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Enthalpy Of Formation

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Ring strain energy and enthalpy of formation of oxiranone: an ab initio theoretical determination

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/a606820k ◽

1997 ◽

pp. 953-958 ◽

Cited By ~ 20

Author(s):

Christopher F. Rodriquez ◽

Ian H. Williams

Keyword(s):

Ab Initio ◽

Enthalpy Of Formation ◽

Strain Energy ◽

Theoretical Determination ◽

Ring Strain

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G2 ab initio calculations of the enthalpy of formation of hydrazoic acid, methyl azide, ethyl azide, methyl amine, and ethyl amine

The Journal of Chemical Physics ◽

10.1063/1.470712 ◽

1995 ◽

Vol 103 (18) ◽

pp. 8302-8303 ◽

Cited By ~ 8

Author(s):

Donald W. Rogers ◽

Frank J. McLafferty

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Enthalpy Of Formation ◽

Hydrazoic Acid ◽

Methyl Amine ◽

Acid Methyl ◽

Ethyl Amine ◽

The Enthalpy Of Formation

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Fast estimation of standard enthalpy of formation with chemical accuracy by artificial neural network correction of low-level-of-theory ab initio calculations

Chemical Engineering Journal ◽

10.1016/j.cej.2021.131304 ◽

2021 ◽

pp. 131304

Author(s):

Pieter P. Plehiers ◽

Istvan Lengyel ◽

David H. West ◽

Guy B. Marin ◽

Christian V. Stevens ◽

...

Keyword(s):

Neural Network ◽

Artificial Neural Network ◽

Ab Initio Calculations ◽

Ab Initio ◽

Enthalpy Of Formation ◽

Standard Enthalpy ◽

Standard Enthalpy Of Formation ◽

Low Level ◽

Fast Estimation ◽

Artificial Neural

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Thermodynamic and Ab Initio Analysis of the Controversial Enthalpy of Formation of Formaldehyde

ChemPhysChem ◽

10.1002/cphc.200500667 ◽

2006 ◽

Vol 7 (5) ◽

pp. 1119-1126 ◽

Cited By ~ 36

Author(s):

Gabriel da Silva ◽

Joseph W. Bozzelli ◽

Nadia Sebbar ◽

Henning Bockhorn

Keyword(s):

Ab Initio ◽

Enthalpy Of Formation

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Kinetics of the R + HBr → RH + Br (R = CH2I or CH3) reaction. An ab initio study of the enthalpy of formation of the CH2I, CHI2 and CI3 radicals

Physical Chemistry Chemical Physics ◽

10.1039/b107407p ◽

2002 ◽

Vol 4 (3) ◽

pp. 455-460 ◽

Cited By ~ 21

Author(s):

Jorma A. Seetula

Keyword(s):

Ab Initio ◽

Enthalpy Of Formation ◽

Ab Initio Study ◽

Kinetics Of ◽

The Enthalpy Of Formation

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Kinetics of the cyclopentadiene decay and the recombination of cyclopentadienyl radicals with H-atoms: Enthalpy of formation of the cyclopentadienyl radical

International Journal of Chemical Kinetics ◽

10.1002/kin.10005 ◽

2001 ◽

Vol 33 (12) ◽

pp. 821-833 ◽

Cited By ~ 31

Author(s):

K. Roy ◽

M. Braun-Unkhoff ◽

P. Frank ◽

Th. Just

Keyword(s):

Enthalpy Of Formation ◽

Cyclopentadienyl Radical ◽

Kinetics Of

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Triplet Species from Norbornadiene. Time-Resolved Photoacoustic Calorimetry and ab Initio Studies of Energy, Geometry, and Spin-Orbit Coupling

Journal of the American Chemical Society ◽

10.1021/ja00106a039 ◽

1995 ◽

Vol 117 (1) ◽

pp. 358-361 ◽

Cited By ~ 22

Author(s):

Anna M. Helms ◽

Richard. A. Caldwell

Keyword(s):

Ab Initio ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Time Resolved ◽

Photoacoustic Calorimetry

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