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There are 679 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. 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

    Article first published online : 26 AUG 2004, DOI: 10.1002/mrc.1410

  2. 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

    Article first published online : 12 APR 2010, DOI: 10.1002/asia.200900363

  3. 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

    Article first published online : 25 APR 2011, DOI: 10.1002/kin.20548

  4. 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

    Article first published online : 15 MAY 2003, DOI: 10.1002/poc.634

  5. 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

    Article first published online : 29 APR 2003, DOI: 10.1002/hlca.200390090

  6. Origin of the SN2 Benzylic Effect: Contributions by π Delocalization and Field/Inductive Effects

    European Journal of Organic Chemistry

    Volume 2012, Issue 30, October 2012, Pages: 5991–6004, Robert E. Rawlings, Adam K. McKerlie, Daniel J. Bates, Yirong Mo and Joel M. Karty

    Article first published online : 17 SEP 2012, DOI: 10.1002/ejoc.201200880

  7. 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

    Article first published online : 31 MAR 2009, DOI: 10.1002/qua.22171

  8. 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

    Article first published online : 13 FEB 2012, DOI: 10.1002/qua.24022

  9. 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

    Article first published online : 18 FEB 2004, DOI: 10.1002/mrc.1366

  10. The Role of Noninnocent Solvent Molecules in Organocatalyzed Asymmetric Michael Addition Reactions

    Chemistry - A European Journal

    Volume 14, Issue 33, November 17, 2008, Pages: 10472–10485, Mahendra P. Patil and Raghavan B. Sunoj

    Article first published online : 1 OCT 2008, DOI: 10.1002/chem.200800877

  11. Density functional theory study of 13C NMR chemical shift of chlorinated compounds

    Magnetic Resonance in Chemistry

    Volume 50, Issue 2, February 2012, Pages: 106–113, Songqing Li, Wenfeng Zhou, Haixiang Gao and Zhiqiang Zhou

    Article first published online : 21 FEB 2012, DOI: 10.1002/mrc.2837

  12. Edge-Bridging and Face-Bridging Hydrogen Atoms in Trinuclear Rhenium Carbonyl Hydrides

    European Journal of Inorganic Chemistry

    Volume 2011, Issue 29, October 2011, Pages: 4626–4636, Nan Li, Yaoming Xie, R. Bruce King and Henry F. Schaefer III

    Article first published online : 6 SEP 2011, DOI: 10.1002/ejic.201100476

  13. A comparative study of semiempirical, ab initio, and DFT methods in evaluating metal–ligand bond strength, proton affinity, and interactions between first and second shell ligands in Zn-biomimetic complexes

    Journal of Computational Chemistry

    Volume 29, Issue 3, February 2008, Pages: 416–433, Gilles Frison and Gilles Ohanessian

    Article first published online : 13 JUL 2007, DOI: 10.1002/jcc.20800

  14. 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

    Article first published online : 27 OCT 2011, DOI: 10.1002/qua.23244

  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

    Article first published online : 13 MAR 2006, DOI: 10.1002/qua.20979

  16. Assignment of Phosphorus NMR Parameters to Absolute Configurations in Chiral Phosphorus Sulfide Cage Compounds, using Ab Initio Methods

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 631, Issue 9, July 2005, Pages: 1627–1632, Bruce W. Tattershall

    Article first published online : 27 MAY 2005, DOI: 10.1002/zaac.200500016

  17. Understanding Electrogenerated Chemiluminescence Efficiency in Blue-Shifted Iridium(III)-Complexes: An Experimental and Theoretical Study

    Chemistry - A European Journal

    Volume 20, Issue 12, March 17, 2014, Pages: 3322–3332, Dr. Gregory J. Barbante, Dr. Egan H. Doeven, Emily Kerr, Timothy U. Connell, Dr. Paul S. Donnelly, Prof. Jonathan M. White, Thais Lópes, Sarah Laird, Dr. David J. D. Wilson, Dr. Peter J. Barnard, Dr. Conor F. Hogan and Prof. Paul S. Francis

    Article first published online : 3 MAR 2014, DOI: 10.1002/chem.201304500

  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

    Article first published online : 28 APR 2015, DOI: 10.1002/bkcs.10289

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    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

    Article first published online : 18 DEC 2014, DOI: 10.1002/bkcs.10003

  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

    Article first published online : 30 APR 2009, DOI: 10.1002/qua.22150