Most
Recent Publications:
“A systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) spin-spin coupling constants for molecules with C, N, and O double and triple bonds,and selected F-substituted derivatives” J. E. Del Bene, I. Alkorta, and J. Elguero. J. Chem. Theory Comput. 5, 208 (2009).
“What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond?” B. Chan, J. E. Del Bene, and L. Radom, Mol. Phys.107, 1362 (2009). (Invited paper)
“Substitutent Effects on B-N Bonding and Coupling Constants in Five-Membered Rings N3B2H4X and N2B3H4X, for X = H, F, and Li” J. E. Del Bene, O. Mó, and M. Yañez, Croatica Chemica Acta. 82, 145 (2009). (Invited paper for a special issue honoring Zvonimir Maksic)
“Characterizing Complexes with F-Li+-F Lithium Bonds: Structures, Binding Energies, and Spin-spin Coupling Constants” J. E. Del Bene, I. Alkorta, and J. Elguero, J. Phys. Chem. A 113, 8359 (2009).
"Prebiotic Selection of the AU Base-Pair? A Physical Organic Approach to Understanding AT Base-Pair Stability Indicates Special Stability," J. R. Quinn, S. C. Zimmerman, J. E. Del Bene, and I. Shavitt, in Chemical Evolution II: From Origins of Life to Modern Society, L. Zaikowski and J. M. Friedrich, Eds. ACS Books. (in press).
“A systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) C-C, C-N, N-N, C-H, and N-H spin-spin coupling constants” J. E. Del Bene, I. Alkorta, and J. Elguero, J. Phys. Chem. A, (invited paper). DOI: 10.1021/jp902089g
“A theoretical study of diborenes HLB=BLH for L = CO, NH3, OH2, PH3, SH2, ClH: Structures, energies, and spin-spin coupling constants” I. Alkorta, J. E. Del Bene, J. Elguero, O. Mó, and M. Yañez, Theor. Chem. Acc. (in press). DOI: 10.1007/s00214-009-0599-8.
“An Ab Initio Study of the Structures and Selected Properties of 1,2-Dihydro-1,2-azaborine and Related Molecules” J. E. Del Bene, M. Yañez, I. Alkorta, and J. Elguero. J. Chem. Theor. Comp. (in press). DOI: 10.1021/ct900128v.
“Characterizing Complexes with F-Li...N, H-Li...N, and CH3Li...N Lithium Bonds: Structures, Binding Energies, and Spin-spin Coupling Constants” J. E. Del Bene, I. Alkorta, and J. Elguero, J. Phys. Chem. A (in press). DOI: 10.1021/jp9035919
“Spin-spin Coupling across Intramolecular N-H+-N Hydrogen Bonds in Models For Proton Sponges: An Ab Initio Investigation” J. E. Del Bene, I. Alkorta, and J. Elguero. Magn. Reson. Chem. 46, 457 (2008).
“19F-19F and 19F-1H Spin-spin Coupling Constants in Cyclic FH Polymers (FH)n, n = 2-6” J. E. Del Bene and J. Elguero, Solid-State Nuclear Magnetic Resonance. 34, 86 (2008). (invited paper for a special issue honoring Hans Limbach)
“Spin-spin Coupling Constants for Water Polymers and Hydronium Ion Complexes with Water” J. E. Del Bene and J. Elguero, Mol. Phys. 106, 1461 (2008). (invited paper for a special issue honoring Anthony Stone)
“A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin-spin Coupling Constants for Selected Singly-Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes” J. E. Del Bene, I. Alkorta, and J. Elguero, J. Chem. Theory and Comput. 4, 967 (2008).
“Ab initio EOM-CCSD Spin-spin Coupling Constants for Hydrogen-bonded Formamide Complexes: Bridging Complexes with NH3, (NH3)2, H2O, (H2O)2, FH, and (FH)2” J. E. Del Bene, I. Alkorta, and J. Elguero. J. Phys. Chem. A. 112, 6338, 2008.
“Spin-spin Coupling across Intermolecular F-Cl...N Halogen Bonds” J. E. Del Bene, J. Elguero, and I. Alkorta, J. Phys. Chem. A. 112, 7925, 2008.
“The Hydrogen Bond” A. D. Buckingham, J. E. Del Bene, and S. A. C. McDowell, Chem. Phys. Letters. 463, 1, 2008. (invited Frontiers article).
“Resolving an apparent discrepancy between theory and experiment: Spin-spin coupling constants for FCCF” J. E. Del Bene, P. F. Provasi, I. Alkorta, and J. Elguero, Magn. Reson. Chem. 46, 1003, 2008.
“Structures, bonding, and one-bond B-N and B-H spin-spin coupling constants for a series of neutral and anionic five-membered rings containing BN bonds” M. Yáñez, O. Mó, I. Alkorta, and J. E. Del Bene. J. Chem. Theory Comput. 4, 1869 (2008).
“Prebiotic Selection of the A-U Base Pair?”J. R. Quinn, S. C. Zimmerman, J. E. Del Bene, and I. Shavitt. ACS Books (in press).
“A systematic comparison of second-order polarization propagator approximation (SOPPA) and equation-of-motion coupled cluster singles and doubles (EOM-CCSD) spin-spin coupling constants for molecules with C, N, and O double and triple bonds,
and selected F-substituted derivatives” J. E. Del Bene, I. Alkorta, and J. Elguero. J. Chem. Theory Comput. (in press).
“Substituent Effects on B-N Bonding and Coupling Constants in Five-Membered Rings N3B2H4X and N2B3H4X, for X = H, F, and Li” J. E. Del Bene, O. Mó, and M. Yañez, Croatica Chemica Acta (in press).(Invited paper for a special issue honoring Zvonimir Maksic)
Proton-Bound Homodimers: How Are the Binding Energies Related to Proton
Affinities? Chan, Bun; Del Bene, Janet E.; Radom, Leo, J. Am. Chem. Soc. 2007, 129(40), 12197-12199.
Unusual substituent effects onthe bonding of iminoboranes. Mo, Otilia;
Yanez, Manuel; Martin Pendas, Angel; Del Bene, Janet E.; Alkorta, Ibon;
Elguero, Jose. Physical Chemistry
Chemical Physics 2007,
9(30), 3970-3977.
Can Changes in One-bond Spin-spin Coupling Constants in Acids Be
Related to Gas-Phase Proton Affinities of Bases? Del Bene, Janet E.;
Elguero, Jose. Journal of Physical
Chemistry A 2007,
111(28), 6443-6448.
Solvent effects on one-bond B-Li coupling constants in boryllithium
compounds. Del Bene, Janet E.; Elguero, Jose. Magnetic Resonance in Chemistry 2007, 45(6), 484-487.
Complexes with N-H+-P Hydrogen Bonds: Structures, Binding Energies, and
Spin-Spin Coupling Constants. Del Bene, Janet E.. Journal of Physical Chemistry A 2007, 111(25), 5509-5514.
