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Computed coupling constants in X(CH3)nH(4-n) moieties where X = 13C and 15N+, and n = 0-4: comparisons with experimental data.An Ab Initio Study of the Structures and Selected Properties of 1,2-Dihydro-1,2-azaborine and Related Molecules.Ab initio study of ternary complexes X:(HCNH)(+):Z with X, Z = NCH, CNH, FH, ClH, and FCl: diminutive cooperative effects on structures, binding energies, and spin-spin coupling constants across hydrogen bonds.Ab initio study of complexes with two cations as N-H donors to F-: structures and spin-spin coupling constants across N-H-F hydrogen bonds.HC[triple bond]P and H3C-C[triple bond]P as proton acceptors in protonated complexes containing two phosphorus bases: structures, binding energies, and spin-spin coupling constants.Ab initio study of nonadditivity effects: spin-spin coupling constants for tetrafluoroethene in ternary pi complexes.Characterizing complexes with F-Li...N, H-Li...N, and CH3Li...N lithium bonds: structures, binding energies, and spin-spin coupling constants.Characterizing complexes with pnicogen bonds involving sp2 hybridized phosphorus atoms: (H2C═PX)2 with X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2.Exploring (NH2F)2, H2FP:NFH2, and (PH2F)2 potential surfaces: hydrogen bonds or pnicogen bonds?Ab initio study of ternary complexes A...NCH...C with A,C = HCN, HF, HCl, ClF, and LiH: energetics and spin-spin coupling constants across intermolecular bonds.Resolving an apparent discrepancy between theory and experiment: spin-spin coupling constants for FCCF.Phosphorus as a simultaneous electron-pair acceptor in intermolecular P···N pnicogen bonds and electron-pair donor to Lewis acids.Pnicogen-bonded cyclic trimers (PH2X)3 with X = F, Cl, OH, NC, CN, CH3, H, and BH2.Ab initio study of hydrogen bonding and proton transfer in 3:1 FH:NH3 and FH:collidine complexes: structures and one- and two-bond coupling constants across hydrogen bonds.Carbenes as Electron-Pair Donors for P⋅⋅⋅C Pnicogen Bonds.Carbon-Carbon Bonding between Nitrogen Heterocyclic Carbenes and CO2.Boron as an Electron-Pair Donor for B⋅⋅⋅Cl Halogen Bonds.The halogen bond in solution: general discussion.Computational approaches and sigma-hole interactions: general discussion.Lone-Pair Hole on P: P···N Pnicogen Bonds Assisted by Halogen Bonds.Azines as Electron-Pair Donors to CO2 for N···C Tetrel Bonds.Halogen Bonding Involving CO and CS with Carbon as the Electron Donor.FCl:PCX complexes: old and new types of halogen bonds.Cooperativity and proton transfer in hydrogen-bonded triads.Do traditional, chlorine-shared, and ion-pair halogen bonds exist? An ab initio investigation of FCl:CNX complexes.Structural and electronic effects on one-bond spin-spin coupling constants 1J(B-N), 1J(B-H), and 1J(B-F) for complexes of nitrogen bases with BH3 and its fluoro-substituted derivatives.Probing (1)J(C-F) and (n)J(F-F) spin-spin coupling constants for fluoroazines: an ab initio theoretical investigation.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.(19)F-(19)F and (19)F-(1)H spin-spin coupling constants in cyclic FH polymers (FH)(n), n=2-6.Probing the proton-transfer coordinate of complexes with F--H...P hydrogen bonds using one- and two-bond spin-spin coupling constants.Complexes with N-H(+)-P hydrogen bonds: structures, binding energies, and spin-spin coupling constants.Probing P-H+-P hydrogen bonds: structures, binding energies, and spin-spin coupling constants.Spin-Spin Coupling Constants for Iminoboranes RBNH, HBNR, and RBNR and Comparisons with Corresponding Isoelectronic Acetylenes RCCH and RCCR, for R = H, CH3, NH2, OH, and F.Does the A.T or G.C base-pair possess enhanced stability? Quantifying the effects of CH...O interactions and secondary interactions on base-pair stability using a phenomenological analysis and ab initio calculations.Karplus-type equations for 1J(X-Y) in molecules HmX-YHn: (X, Y = N, O, P, S).An ab initio study of 15N-11B spin-spin coupling constants for borazine and selected derivatives.Characterizing hydrogen bonding and proton transfer in 2:1 FH:NH3 and FH:collidine complexes through one- and two-bond spin-spin coupling constants across hydrogen bonds.Ab initio study of the influence of trimer formation on one- and two-bond spin-spin coupling constants across an X-H-Y hydrogen bond: AH:XH:YH3 complexes for A, X = 19F, 35Cl and Y = 15N, 31P.Substitution and protonation effects on spin-spin coupling constants in prototypical aromatic rings: C6H6, C5H5N and C5H5P.19F-19F spin-spin coupling constant surfaces for (HF)2 clusters: the orientation and distance dependence of the sign and magnitude of J(F-F).
P50
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P50
description
hulumtuese
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Janet E Del Bene
@ast
Janet E Del Bene
@en
Janet E Del Bene
@es
Janet E Del Bene
@nl
Janet E Del Bene
@sl
type
label
Janet E Del Bene
@ast
Janet E Del Bene
@en
Janet E Del Bene
@es
Janet E Del Bene
@nl
Janet E Del Bene
@sl
prefLabel
Janet E Del Bene
@ast
Janet E Del Bene
@en
Janet E Del Bene
@es
Janet E Del Bene
@nl
Janet E Del Bene
@sl
P106
P1153
7006720298
P21
P31
P496
0000-0002-9037-2822