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Results: 1-21 |
Results: 21
What parameters determine N-N and O-O coupling constants ((2h)Jx-x) acrossX-H+-X hydrogen bonds?
Authors: Del Bene, JE Perera, SA Bartlett, RJ
Citation: Je. Del Bene et al., What parameters determine N-N and O-O coupling constants ((2h)Jx-x) acrossX-H+-X hydrogen bonds?, J PHYS CH A, 105(5), 2001, pp. 930-934
Can proton-shared or ion-pair N-H-N hydrogen bonds be produced in uncharged complexes? A systematic ab initio study of the structures and selected NMR and IR properties of complexes with N-H-N hydrogen bonds
Authors: Toh, JSS Jordan, MJT Husowitz, BC Del Bene, JE
Citation: Jss. Toh et al., Can proton-shared or ion-pair N-H-N hydrogen bonds be produced in uncharged complexes? A systematic ab initio study of the structures and selected NMR and IR properties of complexes with N-H-N hydrogen bonds, J PHYS CH A, 105(48), 2001, pp. 10906-10914
Vibrational effects on the F-F spin-spin coupling constant ((2h)J(F-F)) inFHF- and FDF-
Authors: Del Bene, JE Jordan, MJT Perera, SA Bartlett, RJ
Citation: Je. Del Bene et al., Vibrational effects on the F-F spin-spin coupling constant ((2h)J(F-F)) inFHF- and FDF-, J PHYS CH A, 105(37), 2001, pp. 8399-8402
Matrix isolation and ab initio study of 1 : 1 hydrogen-bonded complexes ofH2O2 with NH3 and N(CH3)(3)
Authors: Goebel, JR Ault, BS Del Bene, JE
Citation: Jr. Goebel et al., Matrix isolation and ab initio study of 1 : 1 hydrogen-bonded complexes ofH2O2 with NH3 and N(CH3)(3), J PHYS CH A, 105(26), 2001, pp. 6430-6435
Relating environmental effects and structures, IR, and NMR properties of hydrogen-bonded complexes: ClH : pyridine
Authors: Chapman, K Crittenden, D Bevitt, J Jordan, MJT Del Bene, JE
Citation: K. Chapman et al., Relating environmental effects and structures, IR, and NMR properties of hydrogen-bonded complexes: ClH : pyridine, J PHYS CH A, 105(22), 2001, pp. 5442-5449
An ab initio study of anharmonicity and field effects in hydrogen-bonded complexes of the deuterated analogues of HCl and HBr with NH3 and N(CH3)(3)
Authors: Bevitt, J Chapman, K Crittenden, D Jordan, MJT Del Bene, JE
Citation: J. Bevitt et al., An ab initio study of anharmonicity and field effects in hydrogen-bonded complexes of the deuterated analogues of HCl and HBr with NH3 and N(CH3)(3), J PHYS CH A, 105(13), 2001, pp. 3371-3378
N-15,N-15 spin-spin coupling constants across N-H-N and N-H+-N hydrogen bonds: can coupling constants provide reliable estimates of N-N distances in biomolecules?
Authors: Del Bene, JE Perera, SA Bartlett, RJ
Citation: Je. Del Bene et al., N-15,N-15 spin-spin coupling constants across N-H-N and N-H+-N hydrogen bonds: can coupling constants provide reliable estimates of N-N distances in biomolecules?, MAGN RES CH, 39, 2001, pp. S109-S114
What a difference a decade makes: progress in ab initio studies of the hydrogen bond
Authors: Del Bene, JE Jordan, MJT
Citation: Je. Del Bene et Mjt. Jordan, What a difference a decade makes: progress in ab initio studies of the hydrogen bond, J MOL ST-TH, 573, 2001, pp. 11-23
A novel dimanganese complex linked by an unusually strong hydrogen bond. X-ray structure of the hydrogen-bonded complex and ab initio calculations
Authors: Becker, TM Bauer, JAK Del Bene, JE Orchin, M
Citation: Tm. Becker et al., A novel dimanganese complex linked by an unusually strong hydrogen bond. X-ray structure of the hydrogen-bonded complex and ab initio calculations, J ORGMET CH, 629(1-2), 2001, pp. 165-170
Vibrational averaging of NMR properties for an N-H-N hydrogen bond
Authors: Jordan, MJT Toh, JSS Del Bene, JE
Citation: Mjt. Jordan et al., Vibrational averaging of NMR properties for an N-H-N hydrogen bond, CHEM P LETT, 346(3-4), 2001, pp. 288-292
(4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data
Authors: Del Bene, JE Perera, SA Bartlett, RJ Alkorta, I Elguero, J
Citation: Je. Del Bene et al., (4h)J(P-31-P-31) coupling constants through N-H+-N hydrogen bonds: A comparsion of computed ab initio and experimental data, J PHYS CH A, 104(31), 2000, pp. 7165-7166
Matrix isolation and ab initio study of the hydrogen-bonded complex between H2O2 and (CH3)(2)O
Authors: Goebel, J Ault, BS Del Bene, JE
Citation: J. Goebel et al., Matrix isolation and ab initio study of the hydrogen-bonded complex between H2O2 and (CH3)(2)O, J PHYS CH A, 104(10), 2000, pp. 2033-2037
Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations
Authors: Szczepaniak, K Chabrier, P Person, WB Del Bene, JE
Citation: K. Szczepaniak et al., Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations, J MOL STRUC, 520, 2000, pp. 1-18
Base properties of H2CO in the excited (3)n -> pi state
Authors: Del Bene, JE Watts, JD
Citation: Je. Del Bene et Jd. Watts, Base properties of H2CO in the excited (3)n -> pi state, INT J QUANT, 77(1), 2000, pp. 187-191
Unraveling environmental effects on hydrogen-bonded complexes: Matrix effects on the structures and proton-stretching frequencies of hydrogen-halide complexes with ammonia and trimethylamine
Authors: Jordan, MJT Del Bene, JE
Citation: Mjt. Jordan et Je. Del Bene, Unraveling environmental effects on hydrogen-bonded complexes: Matrix effects on the structures and proton-stretching frequencies of hydrogen-halide complexes with ammonia and trimethylamine, J AM CHEM S, 122(9), 2000, pp. 2101-2115
N-N spin-spin coupling constants [(2h)J(N-15-N-15)] across N-H center dot center dot center dot N hydrogen bonds in neutral complexes: To what extentdoes the bonding at the nitrogens influence (2h)J(N-N)?
Authors: Del Bene, JE Bartlett, RJ
Citation: Je. Del Bene et Rj. Bartlett, N-N spin-spin coupling constants [(2h)J(N-15-N-15)] across N-H center dot center dot center dot N hydrogen bonds in neutral complexes: To what extentdoes the bonding at the nitrogens influence (2h)J(N-N)?, J AM CHEM S, 122(42), 2000, pp. 10480-10481
Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes:Do they tell us the same thing?
Authors: Del Bene, JE Jordan, MJT
Citation: Je. Del Bene et Mjt. Jordan, Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes:Do they tell us the same thing?, J AM CHEM S, 122(19), 2000, pp. 4794-4797
Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?
Authors: Del Bene, JE Perera, SA Bartlett, RJ
Citation: Je. Del Bene et al., Predicted NMR coupling constants across hydrogen bonds: A fingerprint for specifying hydrogen bond type?, J AM CHEM S, 122(14), 2000, pp. 3560-3561
A comparative study of vibrational anharmonicity in the bihalide anions XHX-, X = F, Cl, Br
Authors: Del Bene, JE Jordan, MJT
Citation: Je. Del Bene et Mjt. Jordan, A comparative study of vibrational anharmonicity in the bihalide anions XHX-, X = F, Cl, Br, SPECT ACT A, 55(3), 1999, pp. 719-729
Hydrogen bond types, binding energies, and H-1 NMR chemical shifts
Authors: Del Bene, JE Perera, SA Bartlett, RJ
Citation: Je. Del Bene et al., Hydrogen bond types, binding energies, and H-1 NMR chemical shifts, J PHYS CH A, 103(40), 1999, pp. 8121-8124
Vibrational spectroscopy of the hydrogen bond: an ab initio quantum-chemical perspective
Authors: Del Bene, JE Jordan, MJT
Citation: Je. Del Bene et Mjt. Jordan, Vibrational spectroscopy of the hydrogen bond: an ab initio quantum-chemical perspective, INT R PH CH, 18(1), 1999, pp. 119-162
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