Search Results

There are 104751 results for: content related to: Critical test of PM 3-calculated proton affinities

  1. Proton affinities of molecules containing nitrogen and oxygen: comparing ab initio and semiempirical results to experiments

    International Journal of Quantum Chemistry

    Volume 43, Issue 6, 10 August 1992, Pages: 783–800, Judy L. Ozment and Ann M. Schmiedekamp

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560430606

  2. Semiempirical evaluation for proton affinities of phosphorus compounds

    International Journal of Quantum Chemistry

    Volume 48, Issue 6, 15 December 1993, Pages: 343–354, Adriana B. Pierini and José S. Duca

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560480602

  3. Gas-phase basicities of polyfunctional molecules. Part 1: Theory and methods

    Mass Spectrometry Reviews

    Volume 26, Issue 6, November/December 2007, Pages: 775–835, Guy Bouchoux

    Article first published online : 13 SEP 2007, DOI: 10.1002/mas.20151

  4. Gas-phase basicities of polyfunctional molecules. Part 2: Saturated basic sites

    Mass Spectrometry Reviews

    Volume 31, Issue 3, May/June 2012, Pages: 353–390, Guy Bouchoux and Jean-Yves Salpin

    Article first published online : 19 JUL 2011, DOI: 10.1002/mas.20343

  5. Gas-phase basicities of polyfunctional molecules. Part 4: Carbonyl groups as basic sites

    Mass Spectrometry Reviews

    Guy Bouchoux

    Article first published online : 7 JAN 2014, DOI: 10.1002/mas.21416

  6. Gas phase basicities of polyfunctional molecules. Part 3: Amino acids

    Mass Spectrometry Reviews

    Volume 31, Issue 3, May/June 2012, Pages: 391–435, Guy Bouchoux

    Article first published online : 5 OCT 2011, DOI: 10.1002/mas.20349

  7. Triazene proton affinities: A comparison between density functional, Hartree–Fock, and post-Hartree–Fock methods

    Journal of Computational Chemistry

    Volume 15, Issue 8, August 1994, Pages: 875–892, Ann M. Schmiedekamp, Igor A. Topol, Stanley K. Burt, Holy Razafinjanahary, Henry Chermette, Timothy Pfaltzgraff and Christopher J. Michejda

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540150809

  8. The gas-phase basicities and proton affinities of amino acids and peptides

    Mass Spectrometry Reviews

    Volume 16, Issue 4, 1997, Pages: 201–217, Alex. G. Harrison

    Article first published online : 21 DEC 1998, DOI: 10.1002/(SICI)1098-2787(1997)16:4<201::AID-MAS3>3.0.CO;2-L

  9. Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of MINDO/3, MNDO, and AM1

    Journal of Computational Chemistry

    Volume 10, Issue 4, June 1989, Pages: 449–467, R. Voets, J.-P. François, J. M. L. Martin, J. Mullens, J. Yperman and L. C. Van Poucke

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540100403

  10. The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides

    Journal of Computational Chemistry

    Volume 21, Issue 13, October 2000, Pages: 1119–1131, Hermes F. de Souza, Paulo H. Guadagnini, Rogério Custodio and John D. Goddard

    Article first published online : 26 JUL 2000, DOI: 10.1002/1096-987X(200010)21:13<1119::AID-JCC1>3.0.CO;2-Q

  11. Proton Affinities

    Standard Article

    Encyclopedia of Computational Chemistry

    Brian J. Smith

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.caa001

  12. Combined Experimental and Theoretical Study of the Protonation of Polyfluorobenzenes [C6H6-nFn] (n=0–6)

    Journal of Mass Spectrometry

    Volume 32, Issue 5, May 1997, Pages: 494–506, J. E. Szulejko, J. Hrušák and T. B. McMahon

    Article first published online : 4 DEC 1998, DOI: 10.1002/(SICI)1096-9888(199705)32:5<494::AID-JMS508>3.0.CO;2-Y

  13. Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases

    Journal of Computational Chemistry

    Volume 6, Issue 4, August 1985, Pages: 296–301, Janet E. Del Bene

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540060406

  14. Proton affinities by reactant ion monitoring: Triphenyl group Va compounds

    Organic Mass Spectrometry

    Volume 21, Issue 1, January 1986, Pages: 41–46, Vinh Thi Tran and Burnaby Munson

    Article first published online : 7 APR 2005, DOI: 10.1002/oms.1210210109

  15. Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2590–2601, Amanda G. Riojas, Joshua R. John, T. Gavin Williams and Angela K. Wilson

    Article first published online : 1 SEP 2012, DOI: 10.1002/jcc.23102

  16. A kinetic approach to the proton affinities of amine bases

    Organic Mass Spectrometry

    Volume 28, Issue 4, April 1993, Pages: 366–371, Xiaoping Li and Alex. G. Harrison

    Article first published online : 7 APR 2005, DOI: 10.1002/oms.1210280417

  17. Mechanistic Studies on Water-Exchange Reactions in [Zn(H2O)4L]2+·2H2O for L = sp2, sp3 Oxygen-Donor Ligands: A DFT Approach

    European Journal of Inorganic Chemistry

    Volume 2013, Issue 12, April 2013, Pages: 2059–2069, Basam M. Alzoubi, Markus Walther, Ralph Puchta and Rudi van Eldik

    Article first published online : 20 FEB 2013, DOI: 10.1002/ejic.201200956

  18. PM3 semiempirical calculations of lithium-cation and proton affinities for XYZPO and XYSO2 compounds

    International Journal of Quantum Chemistry

    Volume 59, Issue 5, 1996, Pages: 409–420, Jean-François Gal, Ilmar Koppel, Riho Kurg and Pierre-Charles Maria

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)59:5<409::AID-QUA5>3.0.CO;2-1

  19. On the relative rate of hydrolysis of a series of ketals and their proton affinities

    Israel Journal of Chemistry

    Volume 40, Issue 3-4, May 2001, Pages: 209–215, Shigui Li, Yves L. Dory and Pierre Deslongchamps

    Article first published online : 8 MAR 2010, DOI: 10.1560/QRH5-Q3N0-0XA6-PT9Y

  20. Mass spectrometric and theoretical determination of polynuclear aromatic hydrocarbon proton affinities

    Journal of Mass Spectrometry

    Volume 30, Issue 10, October 1995, Pages: 1495–1504, Karine Trouk-Pointet, Arielle Milliet and Marie-France Renou-Gonnord

    Article first published online : 14 APR 2005, DOI: 10.1002/jms.1190301016