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1418 related items for PubMed ID: 22697407

  • 1. Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry.
    Maganas D, Krzystek J, Ferentinos E, Whyte AM, Robertson N, Psycharis V, Terzis A, Neese F, Kyritsis P.
    Inorg Chem; 2012 Jul 02; 51(13):7218-31. PubMed ID: 22697407
    [Abstract] [Full Text] [Related]

  • 2. Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods.
    Maganas D, Sottini S, Kyritsis P, Groenen EJ, Neese F.
    Inorg Chem; 2011 Sep 19; 50(18):8741-54. PubMed ID: 21848258
    [Abstract] [Full Text] [Related]

  • 3. Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes.
    Atanasov M, Ganyushin D, Pantazis DA, Sivalingam K, Neese F.
    Inorg Chem; 2011 Aug 15; 50(16):7460-77. PubMed ID: 21744845
    [Abstract] [Full Text] [Related]

  • 4. Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches.
    Duboc C, Ganyushin D, Sivalingam K, Collomb MN, Neese F.
    J Phys Chem A; 2010 Oct 07; 114(39):10750-8. PubMed ID: 20828179
    [Abstract] [Full Text] [Related]

  • 5. Electronic structure of nickel(II) and zinc(II) borohydrides from spectroscopic measurements and computational modeling.
    Desrochers PJ, Sutton CA, Abrams ML, Ye S, Neese F, Telser J, Ozarowski A, Krzystek J.
    Inorg Chem; 2012 Mar 05; 51(5):2793-805. PubMed ID: 22335547
    [Abstract] [Full Text] [Related]

  • 6. Conversion of tetrahedral to octahedral structures upon solvent coordination: studies on the M[(OPPh2)(SePPh2)N]2 (M = Co, Ni) and [Ni{(OPPh2)(EPPh2)N}2(dmf)2] (E = S, Se) complexes.
    Ferentinos E, Maganas D, Raptopoulou CP, Terzis A, Psycharis V, Robertson N, Kyritsis P.
    Dalton Trans; 2011 Jan 07; 40(1):169-80. PubMed ID: 21076739
    [Abstract] [Full Text] [Related]

  • 7. Family of V(III)-tristhiolato complexes relevant to functional models of vanadium nitrogenase: synthesis and electronic structure investigations by means of high-frequency and -field electron paramagnetic resonance coupled to quantum chemical computations.
    Ye S, Neese F, Ozarowski A, Smirnov D, Krzystek J, Telser J, Liao JH, Hung CH, Chu WC, Tsai YF, Wang RC, Chen KY, Hsu HF.
    Inorg Chem; 2010 Feb 01; 49(3):977-88. PubMed ID: 20028109
    [Abstract] [Full Text] [Related]

  • 8. Tetrahedral and square planar Ni[(SPR(2))(2)N](2) complexes, R = Ph & (i)Pr revisited: experimental and theoretical analysis of interconversion pathways, structural preferences, and spin delocalization.
    Maganas D, Grigoropoulos A, Staniland SS, Chatziefthimiou SD, Harrison A, Robertson N, Kyritsis P, Neese F.
    Inorg Chem; 2010 Jun 07; 49(11):5079-93. PubMed ID: 20462270
    [Abstract] [Full Text] [Related]

  • 9. Low-spin hexacoordinate Mn(III): synthesis and spectroscopic investigation of homoleptic tris(pyrazolyl)borate and tris(carbene)borate complexes.
    Forshaw AP, Smith JM, Ozarowski A, Krzystek J, Smirnov D, Zvyagin SA, Harris TD, Karunadasa HI, Zadrozny JM, Schnegg A, Holldack K, Jackson TA, Alamiri A, Barnes DM, Telser J.
    Inorg Chem; 2013 Jan 07; 52(1):144-59. PubMed ID: 23259486
    [Abstract] [Full Text] [Related]

  • 10. Polynuclear nickel(II) complexes: a magnetostructural study of Ni(II)4, Ni(II)6, and Ni(II)9 species with oxime ligands.
    Biswas B, Pieper U, Weyhermüller T, Chaudhuri P.
    Inorg Chem; 2009 Jul 20; 48(14):6781-93. PubMed ID: 19552389
    [Abstract] [Full Text] [Related]

  • 11. Influence of mixed thiolate/thioether versus dithiolate coordination on the accessibility of the uncommon +I and +III oxidation states for the nickel ion: an experimental and computational study.
    Gennari M, Orio M, Pécaut J, Bothe E, Neese F, Collomb MN, Duboc C.
    Inorg Chem; 2011 Apr 18; 50(8):3707-16. PubMed ID: 21428312
    [Abstract] [Full Text] [Related]

  • 12. Structural, spectroscopic and redox properties of a mononuclear Co(II) thiolate complex--the reactivity toward S-alkylation: an experimental and theoretical study.
    Gennari M, Gerey B, Hall N, Pécaut J, Vezin H, Collomb MN, Orio M, Duboc C.
    Dalton Trans; 2012 Oct 28; 41(40):12586-94. PubMed ID: 22960784
    [Abstract] [Full Text] [Related]

  • 13. Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case study.
    Neese F.
    J Am Chem Soc; 2006 Aug 09; 128(31):10213-22. PubMed ID: 16881651
    [Abstract] [Full Text] [Related]

  • 14. Pseudooctahedral complexes of vanadium(III): electronic structure investigation by magnetic and electronic spectroscopy.
    Krzystek J, Fiedler AT, Sokol JJ, Ozarowski A, Zvyagin SA, Brunold TC, Long JR, Brunel LC, Telser J.
    Inorg Chem; 2004 Sep 06; 43(18):5645-58. PubMed ID: 15332816
    [Abstract] [Full Text] [Related]

  • 15. L-tyrosinatonickel(II) complex: synthesis and structural, spectroscopic, magnetic, and biological properties of 2{[Ni(L-Tyr)2(bpy)]}·3H2O·CH3OH.
    Wojciechowska A, Gągor A, Duczmal M, Staszak Z, Ozarowski A.
    Inorg Chem; 2013 Apr 15; 52(8):4360-71. PubMed ID: 23534408
    [Abstract] [Full Text] [Related]

  • 16. Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexes.
    Zein S, Neese F.
    J Phys Chem A; 2008 Aug 28; 112(34):7976-83. PubMed ID: 18681414
    [Abstract] [Full Text] [Related]

  • 17. A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit.
    Retegan M, Collomb MN, Neese F, Duboc C.
    Phys Chem Chem Phys; 2013 Jan 07; 15(1):223-34. PubMed ID: 23160651
    [Abstract] [Full Text] [Related]

  • 18. Aminocarboxylate complexes of vanadium(III): Electronic structure investigation by high-frequency and -field electron paramagnetic resonance spectroscopy.
    Telser J, Wu CC, Chen KY, Hsu HF, Smirnov D, Ozarowski A, Krzystek J.
    J Inorg Biochem; 2009 Apr 07; 103(4):487-95. PubMed ID: 19269689
    [Abstract] [Full Text] [Related]

  • 19. Synthesis, characterization and quantum chemical ab initio calculations of new dimeric aminocyclodiphosph(V)azane and its Co(II), Ni(II) and Cu(II) complexes.
    Alaghaz AN, Al-Sehemi AG, El-Gogary TM.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Sep 07; 95():414-22. PubMed ID: 22608292
    [Abstract] [Full Text] [Related]

  • 20. Zero-field splitting in pseudotetrahedral Co(II) complexes: a magnetic, high-frequency and -field EPR, and computational study.
    Idešicová M, Titiš J, Krzystek J, Boča R.
    Inorg Chem; 2013 Aug 19; 52(16):9409-17. PubMed ID: 23924410
    [Abstract] [Full Text] [Related]

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