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Karsten Krogh-Jespersen - Publications

Affiliations: 
1978-2015 Rutgers University, New Brunswick, New Brunswick, NJ, United States 
Area:
Computational studies of molecular electronic structure; excited electronic states
Website:
https://www.researchgate.net/profile/Karsten_Krogh-Jespersen
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102 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Lu YJ, Zhang X, Malakar S, Krogh-Jespersen K, Hasanayn F, Goldman AS. Formation of Enamines via Catalytic Dehydrogenation by Pincer-Iridium Complexes. The Journal of Organic Chemistry. PMID 31990556 DOI: 10.1021/Acs.Joc.9B02846  0.624
2019 Zhou T, Malakar S, Webb SL, Krogh-Jespersen K, Goldman AS. Erratum: Polar molecules catalyze CO insertion into metal-alkyl bonds through the displacement of an agostic C-H bond (Proceedings of the National Academy of Sciences of the United States of America (2019) 116 (3419-3424) DOI: 10.1073/pnas.1816339116) Proceedings of the National Academy of Sciences of the United States of America. 116. PMID 31740600 DOI: 10.1073/Pnas.1918870116  0.579
2019 Zhou T, Malakar S, Webb SL, Krogh-Jespersen K, Goldman AS. Polar molecules catalyze CO insertion into metal-alkyl bonds through the displacement of an agostic C-H bond. Proceedings of the National Academy of Sciences of the United States of America. PMID 30755529 DOI: 10.1073/Pnas.1816339116  0.622
2019 Zhou X, Malakar S, Zhou T, Murugesan S, Huang C, Emge TJ, Krogh-Jespersen K, Goldman AS. Catalytic Alkane Transfer Dehydrogenation by PSP-Pincer-Ligated Ruthenium. Deactivation of an Extremely Reactive Fragment by Formation of Allyl Hydride Complexes Acs Catalysis. 9: 4072-4083. DOI: 10.1021/Acscatal.8B05172  0.593
2018 Gao Y, Emge TJ, Krogh-Jespersen K, Goldman AS. Selective Dehydrogenative Coupling of Ethylene to Butadiene via an Iridacyclopentane Complex. Journal of the American Chemical Society. PMID 29338213 DOI: 10.1021/Jacs.7B11689  0.584
2018 Lease N, Pelczar EM, Zhou T, Malakar S, Emge TJ, Hasanayn F, Krogh-Jespersen K, Goldman AS. PNP-Pincer Complexes of Osmium: Comparison with Isoelectronic (PCP)Ir and (PNP)Ir+Units Organometallics. 37: 314-326. DOI: 10.1021/Acs.Organomet.7B00738  0.619
2017 Wilklow-Marnell M, Li B, Zhou T, Krogh-Jespersen K, Brennessel WW, Emge TJ, Goldman AS, Jones WD. Catalytic Dehydrogenative C-C Coupling by a Pincer-Ligated Iridium Complex. Journal of the American Chemical Society. PMID 28594178 DOI: 10.1021/Jacs.7B03433  0.633
2017 Gao Y, Guan C, Zhou M, Kumar A, Emge TJ, Wright AM, Goldberg KI, Krogh-Jespersen K, Goldman AS. β-Hydride Elimination and C-H Activation by an Iridium Acetate Complex, Catalyzed by Lewis Acids. Alkane Dehydrogenation Co-Catalyzed by Lewis Acids and (Phebox)Ir. Journal of the American Chemical Society. PMID 28418249 DOI: 10.1021/Jacs.6B12995  0.63
2017 Wang L, Moss RA, Krogh-Jespersen K. Complexes and Negative Activation Energies in Arylhalocarbene/Alkene Additions: Activation Parameter Dependence on Alkane Solvent Chain Length. The Journal of Organic Chemistry. PMID 28394595 DOI: 10.1021/Acs.Joc.7B00186  0.317
2016 Bézier D, Guan C, Krogh-Jespersen K, Goldman AS, Brookhart M. Experimental and computational study of alkane dehydrogenation catalyzed by a carbazolide-based rhodium PNP pincer complex. Chemical Science. 7: 2579-2586. PMID 28660029 DOI: 10.1039/C5Sc04794C  0.622
2016 Cang H, Moss RA, Krogh-Jespersen K. Two Equilibria of (N-Methyl-3-pyridinium)chlorocarbene, a Cationic Carbene. The Journal of Physical Chemistry. A. PMID 26830199 DOI: 10.1021/Acs.Jpca.5B11341  0.327
2016 Lindley BM, Appel AM, Krogh-Jespersen K, Mayer JM, Miller AJM. Evaluating the Thermodynamics of Electrocatalytic N2Reduction in Acetonitrile Acs Energy Letters. 1: 698-704. DOI: 10.1021/Acsenergylett.6B00319  0.342
2016 Laviska DA, Zhou T, Kumar A, Emge TJ, Krogh-Jespersen K, Goldman AS. Single and Double C–H Activation of Biphenyl or Phenanthrene. An Example of C–H Addition to Ir(III) More Facile than Addition to Ir(I) Organometallics. 35: 1613-1623. DOI: 10.1021/Acs.Organomet.6B00055  0.639
2016 Moss RA, Wang L, Cang H, Krogh-Jespersen K. Extremely reactive carbenes: electrophiles and nucleophiles Journal of Physical Organic Chemistry. 30: e3555. DOI: 10.1002/Poc.3555  0.355
2015 Wang DY, Choliy Y, Haibach MC, Hartwig JF, Krogh-Jespersen K, Goldman AS. Assessment of the Electronic Factors Determining the Thermodynamics of 'Oxidative Addition' of C-H and N-H Bonds to Ir(I) Complexes. Journal of the American Chemical Society. PMID 26652221 DOI: 10.1021/Jacs.5B09522  0.638
2015 Kumar A, Zhou T, Emge TJ, Mironov O, Saxton RJ, Krogh-Jespersen K, Goldman AS. Dehydrogenation of n-Alkanes by Solid-Phase Molecular Pincer-Iridium Catalysts. High Yields of α-Olefin Product. Journal of the American Chemical Society. PMID 26200219 DOI: 10.1021/Jacs.5B05313  0.583
2015 Cang H, Moss RA, Krogh-Jespersen K. Absolute reactivity of (N-methyl-3-pyridinium)chlorocarbene. The Journal of Physical Chemistry. A. 119: 3556-62. PMID 25845282 DOI: 10.1021/Acs.Jpca.5B01729  0.335
2015 Cang H, Moss RA, Krogh-Jespersen K. Nucleophilic intermolecular chemistry and reactivity of dimethylcarbene. Journal of the American Chemical Society. 137: 2730-7. PMID 25668053 DOI: 10.1021/Ja513024J  0.338
2014 Laviska DA, Guan C, Emge TJ, Wilklow-Marnell M, Brennessel WW, Jones WD, Krogh-Jespersen K, Goldman AS. Addition of C-C and C-H bonds by pincer-iridium complexes: a combined experimental and computational study. Dalton Transactions (Cambridge, England : 2003). 43: 16354-65. PMID 25250874 DOI: 10.1039/C4Dt02043J  0.61
2014 Hoijemberg PA, Moss RA, Feinblum DV, Krogh-Jespersen K. O-ylide and π-complex formation in reactions of a carbene with dibenzo and monobenzo crown ethers. The Journal of Physical Chemistry. A. 118: 6230-8. PMID 25094025 DOI: 10.1021/Jp506154S  0.374
2014 Hackenberg JD, Kundu S, Emge TJ, Krogh-Jespersen K, Goldman AS. Acid-catalyzed oxidative addition of a C-H bond to a square planar d⁸ iridium complex. Journal of the American Chemical Society. 136: 8891-4. PMID 24896665 DOI: 10.1021/Ja503953V  0.657
2014 Cheng C, Kim BG, Guironnet D, Brookhart M, Guan C, Wang DY, Krogh-Jespersen K, Goldman AS. Synthesis and characterization of carbazolide-based iridium PNP pincer complexes. Mechanistic and computational investigation of alkene hydrogenation: evidence for an Ir(III)/Ir(V)/Ir(III) catalytic cycle. Journal of the American Chemical Society. 136: 6672-83. PMID 24746026 DOI: 10.1021/Ja501572G  0.625
2014 Cao Q, Gor GY, Krogh-Jespersen K, Khriachtchev L. Non-covalent interactions of nitrous oxide with aromatic compounds: spectroscopic and computational evidence for the formation of 1:1 complexes. The Journal of Chemical Physics. 140: 144304. PMID 24735296 DOI: 10.1063/1.4870516  0.383
2014 Moss RA, Wang L, Krogh-Jespersen K. The nucleophilicity of a dialkylcarbene: unusual activation parameters for additions of adamantanylidene to simple alkenes. Journal of the American Chemical Society. 136: 4885-8. PMID 24650151 DOI: 10.1021/Ja501410X  0.35
2014 Moss RA, Wang L, Krogh-Jespersen K. Dependence of activation parameters for phenylchlorocarbene-alkene additions on alkane solvent chain length Tetrahedron Letters. 55: 6016-6018. DOI: 10.1016/J.Tetlet.2014.08.098  0.302
2014 Moss RA, Cang H, Krogh-Jespersen K. The nucleophilicity of adamantanylidene: A Hammett study Tetrahedron Letters. 55: 4278-4280. DOI: 10.1016/J.Tetlet.2014.06.034  0.326
2013 Moss RA, Wang L, Krogh-Jespersen K. Reactivity of chlorotrifluoromethylcarbene: activation parameters for halocarbene-alkene addition reactions. The Journal of Organic Chemistry. 78: 11040-4. PMID 24098914 DOI: 10.1021/Jo402058K  0.301
2013 Haibach MC, Guan C, Wang DY, Li B, Lease N, Steffens AM, Krogh-Jespersen K, Goldman AS. Olefin hydroaryloxylation catalyzed by pincer-iridium complexes. Journal of the American Chemical Society. 135: 15062-70. PMID 24028199 DOI: 10.1021/Ja404566V  0.589
2013 Wang L, Moss RA, Krogh-Jespersen K. Hammett analyses of halocarbene-halocarbanion equilibria. Organic Letters. 15: 2014-7. PMID 23566286 DOI: 10.1021/Ol400698Y  0.35
2013 Kundu S, Choi J, Wang DY, Choliy Y, Emge TJ, Krogh-Jespersen K, Goldman AS. Cleavage of ether, ester, and tosylate C(sp3)-O bonds by an iridium complex, initiated by oxidative addition of C-H bonds. Experimental and computational studies. Journal of the American Chemical Society. 135: 5127-43. PMID 23469859 DOI: 10.1021/Ja312464B  0.637
2013 Haibach MC, Wang DY, Emge TJ, Krogh-Jespersen K, Goldman AS. (POP)Rh pincer hydride complexes: Unusual reactivity and selectivity in oxidative addition and olefin insertion reactions Chemical Science. 4: 3683-3692. DOI: 10.1039/C3Sc50380A  0.645
2012 Biswas S, Huang Z, Choliy Y, Wang DY, Brookhart M, Krogh-Jespersen K, Goldman AS. Olefin isomerization by iridium pincer catalysts. Experimental evidence for an η3-allyl pathway and an unconventional mechanism predicted by DFT calculations. Journal of the American Chemical Society. 134: 13276-95. PMID 22765770 DOI: 10.1021/Ja301464C  0.666
2012 Zhang M, Moss RA, Thompson J, Krogh-Jespersen K. Evolution of structure and reactivity in a series of iconic carbenes. The Journal of Organic Chemistry. 77: 843-50. PMID 22204738 DOI: 10.1021/Jo2023558  0.392
2012 Hasanayn F, Achord P, Braunstein P, Magnier HJ, Krogh-Jespersen K, Goldman AS. Theoretical structure-reactivity study of ethylene insertion into nickel-alkyl bonds. A kinetically significant and unanticipated role of trans influence in determining agostic bond strengths Organometallics. 31: 4680-4692. DOI: 10.1021/Om300001N  0.611
2011 Lu Z, Moss RA, Warmuth R, Krogh-Jespersen K. Transient innermolecular carbene-hemicarcerand complex of fluorophenylcarbene. The Journal of Physical Chemistry. A. 115: 13799-803. PMID 22050236 DOI: 10.1021/Jp2087785  0.384
2011 Choi J, Wang DY, Kundu S, Choliy Y, Emge TJ, Krogh-Jespersen K, Goldman AS. Net oxidative addition of C(sp3)-F bonds to iridium via initial C-H bond activation. Science (New York, N.Y.). 332: 1545-8. PMID 21700870 DOI: 10.1126/Science.1200514  0.583
2011 Wang L, Moss RA, Krogh-Jespersen K. Trimethoxybenzene complexes of pentafluorophenylchlorocarbene. The Journal of Physical Chemistry. A. 115: 8113-8. PMID 21696161 DOI: 10.1021/Jp2039493  0.319
2011 Wang L, Moss RA, Thompson J, Krogh-Jespersen K. Hammett analysis of a family of carbene-carbene complex equilibria. Organic Letters. 13: 1198-201. PMID 21309524 DOI: 10.1021/Ol200083A  0.409
2010 Moss RA, Wang L, Odorisio CM, Krogh-Jespersen K. A carbene-carbene complex equilibrium. Journal of the American Chemical Society. 132: 10677-9. PMID 20681697 DOI: 10.1021/Ja104514H  0.353
2010 Hebden TJ, Goldberg KI, Heinekey DM, Zhang X, Emge TJ, Goldman AS, Krogh-Jespersen K. Dihydrogen/dihydride or tetrahydride? An experimental and computational investigation of pincer iridium polyhydrides. Inorganic Chemistry. 49: 1733-42. PMID 20095648 DOI: 10.1021/Ic902163W  0.625
2010 Krogh-Jespersen K, Romanelli MD, Melman JH, Emge TJ, Brennan JG. Covalent bonding and the trans influence in lanthanide compounds. Inorganic Chemistry. 49: 552-60. PMID 20025288 DOI: 10.1021/Ic901571M  0.364
2010 Moss RA, Wang L, Odorisio CM, Zhang M, Krogh-Jespersen K. Solvation of dichlorocarbene: complexation with aryl ethers. The Journal of Physical Chemistry. A. 114: 209-17. PMID 19877654 DOI: 10.1021/Jp9075542  0.398
2010 Moss RA, Wang L, Odorisio CM, Krogh-Jespersen K. Complexation of dichlorocarbene by methylanisoles Tetrahedron Letters. 51: 1467-1470. DOI: 10.1016/J.Tetlet.2010.01.023  0.33
2009 Choi J, Choliy Y, Zhang X, Emge TJ, Krogh-Jespersen K, Goldman AS. Cleavage of sp3 C-O bonds via oxidative addition of C-H bonds. Journal of the American Chemical Society. 131: 15627-9. PMID 19827768 DOI: 10.1021/Ja906930U  0.637
2009 Kundu S, Choliy Y, Zhuo G, Ahuja R, Emge TJ, Warmuth R, Brookhart M, Krogh-Jespersen K, Goldman AS. Rational design and synthesis of highly active pincer-iridium catalysts for alkane dehydrogenation Organometallics. 28: 5432-5444. DOI: 10.1021/Om900568F  0.617
2008 Krogh-Jespersen K, Stibrany RT, John E, Westbrook JD, Emge TJ, Clarke MJ, Potenza JA, Schugar HJ. Solid-state changes in ligand-to-metal charge-transfer spectra of (NH3)5Ru(III)(2,4-dihydroxybenzoate) and (NH3)5Ru(III)(xanthine) chromophores. Inorganic Chemistry. 47: 9813-27. PMID 18837549 DOI: 10.1021/Ic800511G  0.426
2008 Ghosh R, Emge TJ, Krogh-Jespersen K, Goldman AS. Combined experimental and computational studies on carbon-carbon reductive elimination from Bis(hydrocarbyl) complexes of (PCP)Ir. Journal of the American Chemical Society. 130: 11317-27. PMID 18680287 DOI: 10.1021/Ja800434R  0.547
2008 Moss RA, Wang L, Weintraub E, Krogh-Jespersen K. The solvation of carbenes: π and O-ylidic complexes of p-nitrophenylchlorocarbene. The Journal of Physical Chemistry. A. 112: 4651-9. PMID 18433110 DOI: 10.1021/Jp710531V  0.314
2008 Moss RA, Wang L, Zhang M, Skalit C, Krogh-Jespersen K. Enthalpy versus entropy in chlorocarbene/alkene addition reactions. Journal of the American Chemical Society. 130: 5634-5. PMID 18393413 DOI: 10.1021/Ja8005226  0.344
2008 Pelczar EM, Emge TJ, Krogh-Jespersen K, Goldman AS. Unusual structural and spectroscopic features of some PNP-pincer complexes of iron Organometallics. 27: 5759-5767. DOI: 10.1021/Om800425P  0.556
2008 Chen J, Krogh-Jespersen K, Khinast JG. Base- and ligand-free heterogeneously catalyzed homocoupling of arylboronic acids Journal of Molecular Catalysis a: Chemical. 285: 14-19. DOI: 10.1016/J.Molcata.2008.01.024  0.345
2007 Moss RA, Tian J, Sauers RR, Krogh-Jespersen K. Tracking "invisible" alkylchlorocarbenes by their sigma --> p absorptions: dynamics and solvent interactions. Journal of the American Chemical Society. 129: 10019-28. PMID 17658802 DOI: 10.1021/Ja071799I  0.379
2007 Moss RA, Tian J, Sauers RR, Ess DH, Houk KN, Krogh-Jespersen K. The synthesis of dichlorodiazirine and the generation of dichlorocarbene: spectroscopy and structure of dichlorocarbene ylides. Journal of the American Chemical Society. 129: 5167-74. PMID 17391033 DOI: 10.1021/Ja068727W  0.307
2007 Ghosh R, Zhang X, Achord P, Emge TJ, Krogh-Jespersen K, Goldman AS. Dimerization of alkynes promoted by a pincer-ligated iridium complex. C-C reductive elimination inhibited by steric crowding. Journal of the American Chemical Society. 129: 853-66. PMID 17243822 DOI: 10.1021/Ja0647194  0.635
2007 Moss RA, Tian J, Chu G, Sauers RR, Krogh-Jespersen K. New mechanisms centered on reactive intermediates: Examples from diazirine and carbene chemistry Pure and Applied Chemistry. 79: 993-1001. DOI: 10.1351/Pac200779060993  0.313
2006 Zhang X, Emge TJ, Ghosh R, Krogh-Jespersen K, Goldman AS. Reaction of nitromethane with an iridium pincer complex. Multiple binding modes of the nitromethanate anion Organometallics. 25: 1303-1309. DOI: 10.1021/Om050659J  0.612
2005 Goldman AS, Renkema KB, Czerw M, Krogh-Jespersen K. Alkane Transfer?Dehydrogenation Catalyzed by a Pincer-Ligated Iridium Complex Cheminform. 36. DOI: 10.1002/chin.200504269  0.515
2004 Zhu K, Achord PD, Zhang X, Krogh-Jespersen K, Goldman AS. Highly effective pincer-ligated iridium catalysts for alkane dehydrogenation. DFT calculations of relevant thermodynamic, kinetic, and spectroscopic properties. Journal of the American Chemical Society. 126: 13044-53. PMID 15469303 DOI: 10.1021/Ja047356L  0.66
2002 Krogh-Jespersen K, Czerw M, Summa N, Renkema KB, Achord PD, Goldman AS. On the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes: a combined computational and experimental study. Journal of the American Chemical Society. 124: 11404-16. PMID 12236755 DOI: 10.1021/Ja012460D  0.608
2002 Krogh-Jespersen K, Czerw M, Zhu K, Singh B, Kanzelberger M, Darji N, Achord PD, Renkema KB, Goldman AS. Combined computational and experimental study of substituent effects on the thermodynamics of H(2), CO, arene, and alkane addition to iridium. Journal of the American Chemical Society. 124: 10797-809. PMID 12207536 DOI: 10.1021/Ja010547T  0.635
2002 Krogh-Jespersen K, Czerw M, Goldman AS. Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes Journal of Molecular Catalysis a: Chemical. 189: 95-110. DOI: 10.1016/S1381-1169(02)00199-1  0.602
2001 Moss RA, Zheng F, Krogh-Jespersen K. Rearrangement kinetics of spiropentylchlorocarbene, [3]triangulylchlorocarbene, and related species. Organic Letters. 3: 1439-42. PMID 11388836 DOI: 10.1021/Ol010023Y  0.314
2001 Krogh-Jespersen K, Czerw M, Kanzelberger M, Goldman AS. DFT/ECP study of C-H activation by (PCP)Ir and (PCP)Ir(H)2(PCP=eta3-1,3-C6H3(CH2PR2)2). Enthalpies and free energies of associative and dissociative pathways. Journal of Chemical Information and Computer Sciences. 41: 56-63. PMID 11206383 DOI: 10.1021/Ci000061G  0.627
2000 Czerw M, Goldman AS, Krogh-Jespersen K. Addition of ammonia to AlH3 and BH3. Why does only aluminum form 2:1 adducts? Inorganic Chemistry. 39: 363-9. PMID 11272548 DOI: 10.1021/Ic990961I  0.581
2000 Kanzelberger M, Singh B, Czerw M, Krogh-Jespersen K, Goldman AS. Addition of C-H bonds to the catalytically active complex (PCP)Ir (PCP = η3-2,6-((t)Bu2PCH2)2C6H3) [7] Journal of the American Chemical Society. 122: 11017-11018. DOI: 10.1021/Ja001626S  0.62
2000 Burke LA, Krogh-Jespersen K. Alternating Planarity/Nonplanarity in n-Doped Odd-Membered, All-Trans Polyenes: Molecular Structures of NaCnHn+2 (n = 3, 5, 7, and 9) Journal of Molecular Modeling. 6: 248-256. DOI: 10.1007/S0089400060248  0.314
1999 Krogh-Jespersen K, Yan S, Moss RA. Ab Initio Electronic Structure Calculations on Chlorocarbene−Ethylene and Chlorocarbene−Benzene Complexes Journal of the American Chemical Society. 121: 6269-6274. DOI: 10.1021/Ja990148M  0.418
1999 Krogh-Jespersen K, Goldman AS. Transition states for oxidative addition to three-coordinate Ir(I): H-H, C-H, C-C, and C-F bond activation processes Acs Symposium Series. 721: 151-162.  0.537
1998 Rosini GP, Liu F, Krogh-Jespersen K, Goldman AS, Li C, Nolan SP. Thermodynamics of addition of H2, Co, N2, and C-H bonds to M(P(i)Pr3)2Cl (M = Ir, Rh). An unprecedented metal-carbonyl bond strength Journal of the American Chemical Society. 120: 9256-9266. DOI: 10.1021/Ja974100P  0.636
1998 Moss RA, Yan S, Krogh-Jespersen K. Modulation of Carbenic Reactivity by π-Complexation to Aromatics Journal of the American Chemical Society. 120: 1088-1089. DOI: 10.1021/Ja973649L  0.359
1997 Xu WW, Rosini GP, Gupta M, Jensen CM, Kaska WC, Krogh-Jespersen K, Goldman AS. Thermochemical alkane dehydrogenation catalyzed in solution without the use of a hydrogen acceptor Chemical Communications. 2273-2274. DOI: 10.1039/A705105K  0.562
1996 Moss RA, Xue S, Liu W, Krogh-Jespersen K. Reactions and Reactivity of Acyloxycarbenes Journal of the American Chemical Society. 118: 12588-12597. DOI: 10.1021/Ja9626244  0.397
1996 Goldman AS, Krogh-Jespersen K. Why do cationic carbon monoxide complexes have high C-O stretching force constants and short C-O bonds? Electrostatic effects, not σ-bonding Journal of the American Chemical Society. 118: 12159-12166. DOI: 10.1021/Ja960876Z  0.591
1996 Ding Y, Krogh-Jespersen K. The 1:1 glycine zwitterion‐water complex: An ab initio electronic structure study Journal of Computational Chemistry. 17: 338-349. DOI: 10.1002/(Sici)1096-987X(199602)17:3<338::Aid-Jcc8>3.0.Co;2-W  0.376
1995 Moss RA, Jang EG, Krogh-Jespersen K. Kinetics of the reactions of phenylchlorocarbene with alkyl azides Tetrahedron Letters. 36: 1409-1412. DOI: 10.1016/0040-4039(95)00018-8  0.308
1994 Abu-Hasanayn F, Emge TJ, Maguire JA, Krogh-Jespersen K, Goldman AS. Computational, spectroscopic, and crystallographic determination of the molecular structures of CO adducts of Vaska-type complexes trans-IrL2(CO)2X Organometallics. 13: 5177-5180. DOI: 10.1021/Om00024A073  0.554
1994 Abu-Hasanayn F, Krogh-Jespersen K, Goldman AS. Carbon monoxide addition to transition metal complexes: Bent metal carbonyl transition states Journal of the American Chemical Society. 116: 5979-5980. DOI: 10.1021/Ja00092A063  0.507
1994 Abu-Hasanayn F, Goldman AS, Krogh-Jespersen K. Ab initio molecular orbital study of substituent effects in Vaska type complexes (trans-IrL2(CO)X): Electron affinities, ionization potentials, carbonyl stretch frequencies, and the thermodynamics of H2 dissociative addition Inorganic Chemistry. 33: 5122-5130. DOI: 10.1021/Ic00100A043  0.572
1993 Abu-Hasanayn F, Krogh-Jespersen K, Goldman AS. Theoretical study of primary and secondary deuterium equilibrium isotope effects for hydrogen and methane addition to iridium complex trans-Ir(PR3)2(CO)X Journal of the American Chemical Society. 115: 8019-8023. DOI: 10.1021/Ja00071A012  0.606
1993 Abu-Hasanayn F, Goldman AS, Krogh-Jespersen K. Computational study of the transition state for hydrogen addition to Vaska-type complexes (trans-Ir(L)2(CO)X): substituent effects on the energy barrier and the origin of the small hydrogen/deuterium kinetic isotope effect The Journal of Physical Chemistry. 97: 5890-5896. DOI: 10.1021/J100124A019  0.595
1993 Abu-Hasanayn F, Krogh-Jespersen K, Goldman AS. Factors influencing the thermodynamics of molecular hydrogen oxidation addition to Vaska-type complexes (trans-Ir(PR3)2(CO)X): predictions from ab initio calculations and experimental verification Inorganic Chemistry. 32: 495-496. DOI: 10.1021/Ic00057A002  0.606
1993 Moss RA, Liu W, Krogh-Jespersen K. The α-secondary isotope effect in the 1,2∼C rearrangement of cyclopropylchlorocarbene Tetrahedron Letters. 34: 6025-6028. DOI: 10.1016/S0040-4039(00)61718-5  0.304
1992 Krogh-Jespersen K, Roth HD. Computational study of Jahn-Teller type distortions in radical cations of methyl-substituted cyclopropanes Journal of the American Chemical Society. 114: 8394-8404. DOI: 10.1021/Ja00048A007  0.324
1992 Krogh-Jespersen K, Zhang X, Ding Y, Westbrook JD, Potenza JA, Schugar HJ. Molecular and electronic structures of pentaammineruthenium(ii)-thioether complexes. the nature of Ru(II)-S back-bonding elucidated by structural, electronic spectral, and molecular orbital studies Journal of the American Chemical Society. 114: 4345-4353. DOI: 10.1021/Ja00037A047  0.419
1992 Sadrai M, Hadel L, Sauers RR, Husain S, Krogh-Jespersen K, Westbrook JD, Bird GR. Lasing action in a family of perylene derivatives: singlet absorption and emission spectra, triplet absorption and oxygen quenching constants, and molecular mechanics and semiempirical molecular orbital calculations The Journal of Physical Chemistry. 96: 7988-7996. DOI: 10.1021/J100199A032  0.326
1992 Ding Y, Krogh-Jespersen K. The glycine zwitterion does not exist in the gas phase: results from a detailed ab initio electronic structure study Chemical Physics Letters. 199: 261-266. DOI: 10.1016/0009-2614(92)80116-S  0.345
1991 Krogh-Jespersen K. Ab initio electronic structure calculations on the benzene dication and other C6H62+ isomers Journal of the American Chemical Society. 113: 417-423. DOI: 10.1021/Ja00002A006  0.339
1991 Levy RM, Westbrook JD, Kitchen DB, Krogh-Jespersen K. Solvent effects on the adiabatic free energy difference between the ground and excited states of methylindole in water The Journal of Physical Chemistry. 95: 6756-6758. DOI: 10.1021/J100171A005  0.323
1991 Belhadj M, Kitchen DB, Krogh-Jespersen K, Levy RM. A molecular dynamics study of pressure effects on solvation and optical spectra: the ground and excited states of formaldehyde in water The Journal of Physical Chemistry. 95: 1082-1089. DOI: 10.1021/J100156A013  0.303
1989 Krogh-Jespersen K, Zhang X, Westbrook JD, Fikar R, Nayak K, Kwik WL, Potenza JA, Schugar HJ. Crystal, molecular, and electronic structures of pentaammineruthenium(III)-thioether complexes Journal of the American Chemical Society. 111: 4082-4091. DOI: 10.1021/Ja00193A046  0.37
1989 Sauers RR, Krogh-Jespersen K. Analysis of Norrish type II reactions by molecular mechanics methodology Tetrahedron Letters. 30: 527-530. DOI: 10.1016/S0040-4039(00)95244-4  0.323
1989 Blair JT, Westbrook JD, Levy RM, Krogh-Jespersen K. Simple models for solvation effects on electronic transition energies: Formaldehyde and water Chemical Physics Letters. 154: 531-535. DOI: 10.1016/0009-2614(89)87146-5  0.314
1988 Burke LA, Krogh-Jespersen K. The nonplanarity of n-doped polyenes and of carbanions with alkali metal counterions International Journal of Quantum Chemistry. 34: 51-57. DOI: 10.1002/Qua.560340810  0.331
1987 Breslow R, Brandl M, Hunger J, Turro N, Cassidy K, Krogh-Jespersen K, Westbrook JD. Pyridine complexes of chlorine atoms Journal of the American Chemical Society. 109: 7204-7206. DOI: 10.1021/Ja00257A059  0.313
1987 Krogh-Jespersen K, Westbrook JD, Potenza JA, Schugar HJ. Molecular and electronic structure of (L-histidinato)pentammineruthenium(III) chloride monohydrate, (NH3)5RuIII(his)Cl3·H 2O. X-ray structure, single-crystal polarized charge-transfer spectra, and ab initio and semiempirical molecular orbital calculations Journal of the American Chemical Society. 109: 7025-7031. DOI: 10.1021/Ja00257A020  0.401
1985 Krogh-Jespersen K, Schugar HJ. Detailed Correlations Between The Ligand-To-Metal Charge-Transfer (Lmct) Spectra Of Copper(Ii) And Ruthenium(Iii) Imidazoles And Imidazolates. Electronic Structures Of Carbon-Bound Ruthenium(Iii) Imidazoles And Imidazolates Cheminform. 16. DOI: 10.1002/Chin.198517053  0.306
1984 Krogh-Jespersen K, Schugar HJ. Detailed correlations between the ligand-to-metal charge-transfer (LMCT) spectra of copper(II) and ruthenium(III) imidazoles and imidazolates. Electronic structures of carbon-bound ruthenium(III) imidazoles and imidazolates Inorganic Chemistry. 23: 4390-4393. DOI: 10.1021/Ic00193A060  0.306
1983 Bernarducci E, Bharadwaj PK, Krogh-Jespersen K, Potenza JA, Schugar HJ. Electronic structure of alkylated imidazoles and electronic spectra of tetrakis(imidazole)copper(II) complexes. Molecular structure of tetrakis(1,4,5-trimethylimidazole)copper(II) diperchlorate Journal of the American Chemical Society. 105: 3860-3866. DOI: 10.1021/Ja00350A021  0.352
1983 Schugar HJ, Krogh-Jespersen K, Potenza JA, Lalancette RA. Charge-transfer spectra of model Cu(II) chromophores Inorganica Chimica Acta. 79: 50. DOI: 10.1016/S0020-1693(00)95074-6  0.306
1983 Bernarducci EE, Bharadwaj PK, Lalancette RA, Krogh-Jespersen K, Potenza JA, Schugar HJ. Molecular structures, electronic spectra, and ESR spectra of bis(4,4′,5,5′-tetramethyl-2,2′-biimidazole)copper(II) dinitrate and bis(4,4′,5,5′-tetramethyl-2,2′-biimidazole)zinc(II) 0.90copper(II)0.10 dinitrate Inorganic Chemistry. 22: 3911-3920. DOI: 10.1002/Chin.198413064  0.334
1982 Krogh-jespersen K. Electronic states and barriers to internal rotation in silaallenes Journal of Computational Chemistry. 3: 571-579. DOI: 10.1002/Jcc.540030416  0.316
1980 Krogh-Jespersen K, Chandrasekhar J, Schleyer PvR. Geometries and relative energies of some C6H5+ and C5H5Si+ isomers. Pyramidal (nido) vs. planar, cyclic structures Journal of Organic Chemistry. 11: 1608-1614. DOI: 10.1021/Jo01297A013  0.311
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