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There are 51804 results for: content related to: Density functional theory and ab initio study on the reaction mechanisms of the homogeneous, unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phase

  1. Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides

    International Journal of Quantum Chemistry

    Volume 112, Issue 12, 15 June 2012, Pages: 2504–2514, Oriana Brea, Marcos Loroño, Edgar Marquez, Jose R. Mora, Tania Cordova and Gabriel Chuchani

    Version of Record online : 27 OCT 2011, DOI: 10.1002/qua.23244

  2. Theoretical calculations on the mechanisms of the gas-phase elimination kinetics of 2-chloro-1-phenylethane, 3-chloro-1-phenylpropane, 4-chloro-1-phenylbutane, 5-chloro-1-phenylpentane, and their corresponding chloroalkanes: The effect of the phenyl ring

    International Journal of Chemical Kinetics

    Volume 43, Issue 6, June 2011, Pages: 292–302, Alexis Maldonado, Jose R. Mora, Simon J. Subero, Marcos Loroño, Tania Cordova and Gabriel Chuchani

    Version of Record online : 25 APR 2011, DOI: 10.1002/kin.20548

  3. Theoretical study of the mechanism for the gas-phase pyrolysis kinetics of 2-methylbenzyl chloride

    International Journal of Chemical Kinetics

    Volume 43, Issue 10, October 2011, Pages: 537–546, Edgar Marquez, Jose R. Mora, Tania Cordova and Gabriel Chuchani

    Version of Record online : 19 AUG 2011, DOI: 10.1002/kin.20571

  4. Theoretical study of neighboring carbonyl group participation in the elimination kinetics of chloroketones in the gas phase

    Journal of Physical Organic Chemistry

    Volume 24, Issue 3, March 2011, Pages: 229–240, José R. Mora, Jesús Lezama, Edgar Márquez, Luz Escalante, Tania Córdova and Gabriel Chuchani

    Version of Record online : 5 AUG 2010, DOI: 10.1002/poc.1733

  5. Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products

    Magnetic Resonance in Chemistry

    Volume 42, Issue S1, October 2004, Pages: S26–S33, Paola Cimino, Luigi Gomez-Paloma, Dario Duca, Raffaele Riccio and Giuseppe Bifulco

    Version of Record online : 26 AUG 2004, DOI: 10.1002/mrc.1410

  6. Theoretical calculations of the kinetics and mechanisms of the gas phase elimination of primary, secondary, and tertiary 2-hydroxyalkylbenzenes

    Journal of Physical Organic Chemistry

    Volume 22, Issue 12, December 2009, Pages: 1198–1207, Jose R. Mora, Jesus Lezama, José M. Albornoz, Antonio Hernandez, Tania Córdova and Gabriel Chuchani

    Version of Record online : 29 JUN 2009, DOI: 10.1002/poc.1577

  7. Heptahapticity in Binuclear (Cycloheptatrienyl)molybdenum Carbonyl Derivatives: The Interplay between Ring Hapticity/Planarity and Metal–Metal Multiple Bonding

    Chemistry – An Asian Journal

    Volume 5, Issue 5, May 3, 2010, Pages: 1192–1201, Xuejun Feng, Chanyuan Xie, Yaoming Xie, R. Bruce King and Henry F. Schaefer III

    Version of Record online : 12 APR 2010, DOI: 10.1002/asia.200900363

  8. DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride

    International Journal of Quantum Chemistry

    Volume 112, Issue 1, January 2012, Pages: 78–88, Jose R. Mora, David J. Marquez, Edgar Marquez, Marcos Loroño, Tania Cordova and Gabriel Chuchani

    Version of Record online : 31 MAY 2011, DOI: 10.1002/qua.23145

  9. Thermal Decomposition Kinetics of Dicyclopentadiene-1,8-dione: The Reaction Path through Quantum Chemical Calculation

    International Journal of Chemical Kinetics

    Volume 48, Issue 12, December 2016, Pages: 812–821, Luis V. Amaiz, Loriett Cartaya, Edgar Marquez, Jackson J. Alcázar, Alexis Maldonado, José R. Mora, Tania Cordova and Gabriel Chuchani

    Version of Record online : 26 SEP 2016, DOI: 10.1002/kin.21036

  10. Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions

    International Journal of Quantum Chemistry

    Volume 113, Issue 4, 15 February 2013, Pages: 418–422, Nobuaki Tanaka, Shigeo Itoh and Hiromasa Nishikiori

    Version of Record online : 13 FEB 2012, DOI: 10.1002/qua.24022

  11. mPW1PW91-Calculated Structures, IR Spectra, and Frontier Orbitals of Benzoylmethoxythiacalix[4]arene Complexed with Alkali Metal Ions

    Bulletin of the Korean Chemical Society

    Volume 36, Issue 1, January 2015, Pages: 24–31, Seung Wook Ham and Jong-In Choe

    Version of Record online : 18 DEC 2014, DOI: 10.1002/bkcs.10003

  12. The interplay between metal–metal bonds, four-electron donor carbonyl groups, and five-electron donor nitrosyl groups in highly unsaturated binuclear rhenium carbonyl nitrosyls

    International Journal of Quantum Chemistry

    Volume 109, Issue 10, 2009, Pages: 2273–2285, Bing Xu, Qian-Shu Li, Yaoming Xie, R. Bruce King and Henry F. Schaefer III

    Version of Record online : 31 MAR 2009, DOI: 10.1002/qua.22171

  13. Prediction of tautomeric preferences and pKa values for oxyluciferin and its constituent heterocycles

    Journal of Physical Organic Chemistry

    Volume 16, Issue 6, June 2003, Pages: 336–347, Erin E. Dahlke and Christopher J. Cramer

    Version of Record online : 15 MAY 2003, DOI: 10.1002/poc.634

  14. Interactions of Atomic Iron Cation with Pyridine and Benzene: A Theoretical Study on an Unresolved Controversy of Bond Energies and Electronic Ground-State Structures

    Helvetica Chimica Acta

    Volume 86, Issue 4, April 2003, Pages: 1008–1025, Martin Diefenbach, Claudia Trage and Helmut Schwarz

    Version of Record online : 29 APR 2003, DOI: 10.1002/hlca.200390090

  15. Kinetics and structural aspects of the cisplatin interactions with guanine: A quantum mechanical description

    International Journal of Quantum Chemistry

    Volume 106, Issue 9, 2006, Pages: 2129–2144, Luiz Antônio S. Costa, Trevor W. Hambley, Willian R. Rocha, Wagner B. De Almeida and Hélio F. Dos Santos

    Version of Record online : 13 MAR 2006, DOI: 10.1002/qua.20979

  16. GIAO/DFT evaluation of 13C NMR chemical shifts of selected acetals based on DFT optimized geometries

    Magnetic Resonance in Chemistry

    Volume 42, Issue 5, May 2004, Pages: 459–466, Wojciech Migda and Barbara Rys

    Version of Record online : 18 FEB 2004, DOI: 10.1002/mrc.1366

  17. The reaction mechanism of the gas-phase thermal decomposition kinetics of neopentyl halides: A DFT study

    International Journal of Quantum Chemistry

    Volume 111, Issue 15, December 2011, Pages: 4011–4019, José R. Mora, Edgar Márquez, Jesus Lezama, Tania Córdova and Gabriel Chuchani

    Version of Record online : 13 JAN 2011, DOI: 10.1002/qua.22899

  18. mPW1PW91-Calculated Structures, IR Spectra, and Frontier Orbitals of 1,2-Bridged Calix[4]aryl Picrate Complexed with Alkali Metal Ions

    Bulletin of the Korean Chemical Society

    Volume 36, Issue 5, May 2015, Pages: 1474–1486, Seung Wook Ham and Jong-In Choe

    Version of Record online : 28 APR 2015, DOI: 10.1002/bkcs.10289

  19. Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY2 (X = O, S and Y = H, O, F, S, Cl) molecules

    Journal of Computational Chemistry

    Volume 31, Issue 2, 30 January 2010, Pages: 412–420, Christos Christodouleas, Demetrios Xenides and Theodore E. Simos

    Version of Record online : 4 JUN 2009, DOI: 10.1002/jcc.21328

  20. The highly unsaturated dimetal hexacarbonyls of manganese and rhenium: Alternatives to a formal metal–metal quintuple bond

    International Journal of Quantum Chemistry

    Volume 109, Issue 13, 5 November 2009, Pages: 3082–3092, Bing Xu, Qian-Shu Li, Yaoming Xie, R. Bruce King and Henry F. Schaefer III

    Version of Record online : 30 APR 2009, DOI: 10.1002/qua.22150