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■ Abbreviation / Long Form : FC / Fermi contact

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Total Number of Papers: 33
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Abbreviation:   FC  (>> Co-occurring Abbreviation)
Long Form:   Fermi contact
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No. Year Title Co-occurring Abbreviation
2019 Electron-Spin Structure and Metal-Ligand Bonding in Open-Shell Systems from Relativistic EPR and NMR: A Case Study of Square-Planar Iridium Catalysts. AL, DKS, MO, PSO
2019 One-bond 1 J(15 N─19 F) spin-spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations. ---
2018 Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines. hf, PSO, SD
2018 Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes. DFT, DKS, NMR, pNMR
2018 Probing long-range spin-spin coupling constants in 2-halo-substituted cyclohexanones and cyclohexanethiones: The role of solvent and stereoelectronic effects. ---
2018 Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4. PC, ZFS
2018 The Antagonist Effect of Nitrogen Lone Pair: 3 JHF versus 5 JHF. LMO, LPN, SAPS-HSQC
2015 Solid-State NMR Study of Paramagnetic Bis(alaninato-kappa(2)N,O)copper(II) and Bis(1-amino(cyclo)alkane-1-carboxylato-kappa(2)N,O)copper(II) Complexes: Reflection of Stereoisomerism and Molecular Mobility in (13)C and (2)H Fast Magic Angle Spinning Spectra. MAS
2013 A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes. COSMO, SO
10  2013 A simple and general method to determine reliable pseudocontact shifts in lanthanide complexes. PCS
11  2013 Computational studies of the electronic, conductivities, and spectroscopic properties of hydrolysed Ru(II) anticancer complexes. QTAIM, SD
12  2013 Karplus dependence of spin-spin coupling constants revisited theoretically. Part 1: second-order double perturbation theory. DPT
13  2013 NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the Douglas-Kroll-Hess Hamiltonian. DFT, MOs, NMR
14  2011 Effect of electronic interactions on NMR 1J(CF) and 2J(CF) couplings in cis- and trans-4-t-butyl-2-fluorocyclohexanones and their alcohol derivatives. CCSD, DSO, PSO, SD, SSCCs
15  2011 Experimental, SOPPA(CCSD), and DFT analysis of substitutent effects on NMR 1JCF coupling constants in fluorobenzene derivatives. PSO
16  2011 Illumination of the effect of the overlap of lone-pairs on indirect nuclear spin-spin coupling constants. CDD, LMOs
17  2010 Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of (31)P lone pairs. CMO, FCCP-CMO, NBOs, PP, SSCCs
18  2010 Interpretation of indirect nuclear spin-spin couplings in isomers of adenine: novel approach to analyze coupling electron deformation density using localized molecular orbitals. CDD, DFT, LMOs
19  2010 NMR spectroscopic parameters of molecular systems with strong hydrogen bonds. O-O
20  2009 Stereochemical dependence of NMR geminal spin-spin coupling constants. NBO, RSSCC, SOPPA
21  2008 (19)F-(19)F and (19)F-(1)H spin-spin coupling constants in cyclic FH polymers (FH)(n), n=2-6. EOM-CCSD, FH, PSO, SD
22  2008 NMR spin-spin couplings involving nuclei in the neighborhood of a carbonyl group. 3JCH couplings in alpha-substituted acetamides. SSCCs
23  2008 Spin-spin coupling across intramolecular N-H(+)-N hydrogen bonds in models for proton sponges: an ab initio investigation. IMHBs
24  2008 Torsional angular dependence of 1J(Se,Se) and Fermi contact control of 4J(Se,Se): analysis of nJ(Se,Se) (n=1-4) based on molecular orbital theory. MO, PSO, Se,Se
25  2007 1-Cyclohepta-2,4,6-trienyl-selanes--a 77Se NMR study: indirect nuclear 77Se--13C spin-spin coupling constants and application of density functional theory (DFT) calculations. d,p, DFT, PSO, SD
26  2007 Calculation and analysis of NMR spin-spin coupling constants. DSO, PSO, SD, SSCCs
27  2007 Variation of one-bond X-Y coupling constants 1J(X-Y) and the components of 1J(X-Y) with rotation about the X-Y bond for molecules HmX-YHn, with X, Y = 15N, 17O, 31P, 33S: the importance of nonbonding pairs of electrons. PSO, SD
28  2005 Analysis of long-range NMR spin-spin coupling in polyenes and the pi-mechanism. pi
29  2005 Interaction energies and NMR indirect nuclear spin-spin coupling constants in linear HCN and HNC complexes. ---
30  2004 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). F-F
31  2004 Can one assess the pi character of a C-C bond with the help of the NMR spin-spin coupling constants? DSO, PSO, SD, SSCC
32  2004 Decomposition of nuclear magnetic resonance spin-spin coupling constants into active and passive orbital contributions. NMR
33  2002 Structural dependencies of interresidue scalar coupling (h3)J(NC') and donor (1)H chemical shifts in the hydrogen bonding regions of proteins. DFT, FPT, GIAO, HO