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(1) Ghosh, A.; Almlöf, J.; Gassman, P. G. "Ab initio SCF Studies of Basis Set Effects in Porphin," Chemical Physics Letters 1991, 186, 113-118.
(2) Gassman, P. G.; Ghosh, A.;
Almlöf, J. "Substituent Effects in Porphyrins. X-ray Photoelectron
Spectroscopy and Ab Initio Self-Consistent Field Calculations," Journal
of the American Chemical Society 1992, 114, 9990-10000.
Right: Experimental and Hartree-Fock simulated XPS of free-base meso-tetrakis(p-nitrophenyl)porphyrin.
(3) Ghosh, A.; Almlöf, J. "The Ultraviolet Photoelectron Spectrum of Free-Base Porphyrin Revisited. On the Performance of Density Functional Theory," Chemical Physics Letters 1993, 213, 519-521.
(4) Almlöf, J.; Fischer, T. H.; Gassman, P. G.; Ghosh, A.; Häser, M. "Electron Correlation in Tetrapyrroles. Ab Initio Calculations on Porphyrin and the Tautomers of Chlorin," Journal of Physical Chemistry 1993, 97, 10964-10970.
(5) Ghosh, A. "X-Ray Photoelectron Spectral Characterization of the Extremely Electron-Deficient Nature of b-Octakis(N,N-diethylcarboxamido)porphyrin," Journal of Organic Chemistry 1993, 58, 6932.
(6) Ghosh, A.; Gassman, P. G.; Almlöf, J. "Substituent Effects in Porphyrazines and Phthalocyanines," Journal of the American Chemical Society 1994, 116, 1932-1940.
For a discussion, see: "Science and Technology Concentrates," Chemical and Engineering News 1994, August 1, p. 34.
(7) Ghosh, A.; Almlöf, J.; Que, L. Jr. "Density Functional Calculations on Oxo(porphyrinato)iron(IV) Complexes, Models of Peroxidase Compounds I and II," Journal of Physical Chemistry 1994, 98, 5576-5579.
(8) Ghosh, A. "Ab Initio Hartree-Fock and Local Density Functional Calculations on Halogenated Porphyrins. Do Electrochemically Measured Substituent Effects Reflect Gas-Phase Trends?" Journal of Physical Chemistry 1994, 98, 11004-11006.
(9) Ghosh, A.; Fitzgerald, J.; Gassman, P. G.; Almlöf, J. "Electronic Distinction Between Porphyrins and Tetraazaporphyrins: X-Ray Photoelectron Spectra of Free Base Porphyrin, Porphyrazine, and Phthalocyanine Ligands," Inorganic Chemistry 1994, 33, 6057-6060.
(10) Ghosh, A.; Almlöf, J. "Structure and Stability
of Cis-Porphyrin," Journal of Physical Chemistry 1995,
99, 11004-11006.
(11) Ghosh, A. "N-Confused Porphyrins and Singlet
Carbenes: Is there a Connection?" Angewandte Chemie International Edition
in English1995, 34, 1028-1030. "N-Fehlgeordnete Porphyrine
und Singulett Carbene: Besteht ein Zusammenhang?" Angewandte Chemie
1995, 107, 1117-1119.
For a discussion of this work, see: Borman, S. "Broad Efforts Focused on Synthesizing and Characterizing Porphyrin Isomers," Chemical and Engineering News, 1995, June 26, p. 34.
(12) Ghosh, A. "Substituent Effects on Valence Ionization Potentials of Free Base Porphyrins: Local Density Functional Calculations and Their Relevance to Electrochemical and Photoelectron Spectroscopic Studies," Journal of the American Chemical Society 1995, 117, 4691-4699.
(13) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith,
K. M.; Bocian, D. F. "Determinants of Vinyl Stretching Frequencies of Protoporphyrins.
Implications for Cofactor-Protein Interactions," Journal of the American
Chemical Society 1995, 117, 10959-10968.
(14) Ghosh, A.; Almlöf, J.; Que, L., Jr.
"Electronic Structure of Non-Heme Iron-Oxo Complexes Containing the Unprecedented
High-Valent [Fe2(m-O)2]3+
Core" Angewandte Chemie International Edition in English 1996,
35, 770-772. "Elektronenstruktur von Nicht-Häm Oxoeisenkomplexen
in hohen Oxidationsstufen mit der bislang unbekannten [Fe2(m-O)2]3+-Einheit" Angewandte
Chemie 1996, 108, 846-849.
(15) Ghosh, A.; Bocian, D. F. "The Carbonyl Tilting
and Bending Potential Energy Surface of Carbonmonoxyhemes," Journal
of Physical Chemistry1996, 100, 6363-6367.
The diagram above shows contours of V(tau.beta) in kcal/mol where V is the energy relative to the minimum energy point (where tau, beta = 0) and tau and beta are FeCO tilt and bend angles. The figure on the left is based on local density functional calculations whereas the figure on the right is based on empirically estimated force constants, including a zero tilt-bend interaction constant. Note how the picture on the left predicts a significantly more deformable FeCO unit than the empirical picture on the right.
(16) Goll, J. G.; Moore, K. T.; Ghosh, A.; Therien, M. J. "Synthesis, Structure, Electrochemistry, X-ray Photoelectron Spectroscopy, and Photophysics of Highly Electron-Deficient Free Base and Zinc-Complexed 5,10,15,20-Tetrakis(perfluoroalkyl)porphyrins," Journal of the American Chemical Society1996, 118, 8344-8354.
(17) Ghosh, A. "A Comparison of ortho, meta, and para substituent effects in tetraphenylporphyrins: insights into the nature of the porphyrin-phenyl electronic interaction," Journal of Molecular Structure (Theochem)1996, 388, 359-363. (Jan Almlöf memorial issue ).
(18) Vangberg, T.; Ghosh, A. "Monodeprotonated Free-Base Porphyrin," Journal of Physical Chemistry B1997, 101, 1496-1497.
(19) Ghosh, A.; Jynge, K. "Molecular Structures and Energetics of Corrole Isomers," Chemistry - A European Journal 1997, 3, 823-833.
(20) Ghosh, A. "A Theoretical Comparative Study of Free-Base Porphyrin, Chlorin, Bacteriochlorin, and Isobacteriochlorin: Evaluation of the Potential Roles of Ab Initio Hartree-Fock and Density Functional Theories in Hydroporphyrin Chemistry," Journal of Physical Chemistry B 1997, 101, 3290-3297.
(21) Ghosh, A.; Jynge, K. "Cis-Trans Isomerism in Porphyrin Isomers," Journal of Physical Chemistry B1997, 101, 5459-5462.
(22) Vangberg, T.; Bocian, D. F.; Ghosh, A.
"Deformability of Fe(II)CO and Fe(III)CN Groups in Hemes: Nonlocal Density
Functional Theory Calculations,"Journal of Biological Inorganic Chemistry
1997, 2, 526-530.
This is part of
a collection of Commenatries on "Heme-Diatomic
Interactions" which I have edited.
(23) Ghosh, A.; Vangberg, T. "Ionization Potentials
and Cation Radicals of Prototype Porphyrins. The Remarkable Performance
of Nonlocal Density Functional Theory," Theoretical Chemical Accounts
(Jan Almlöf memorial issue) 1997, 97, 143-149.
Right: A comparison of the calculated nonlocal DFT ionization potentials of free-base porphin with the experimental ultraviolet spectrum. Note the quantitative agreement between theoretical (white) and experimental (black) ionization potentials.
(24) Ghosh, A. "First-Principles Quantum Chemical Studies of Porphyrins," Accounts of Chemical Research 1998, 31, 189-198.
(25) Nilsen, H. J.; Ghosh, A. "Highlights
of Carbaporphyrin Chemistry," Acta Chemica Scandinavica 1998,
52, 827-830.
Publications 51-100:
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(26) Vangberg, T.; Ghosh, A. "Direct
Porphyrin-Aryl Orbital Overlaps in Some Meso-Tetraarylporphyrins,"
Journal of the American Chemical Society1998, 120,
6227-6230.
(27) Ghosh, A.; Skancke, A. "Revisiting the Putative Ferryl Bending Mode of Oxidized Cytochrome c Oxidase With Density Functional Vibrational Analyses of Model Complexes," Journal of Physical Chemistry B1998, 102, 10087-10090.
(28) Ghosh, A.; Wondimagegn, T.; Nilsen, H.
J. "Molecular Structures, Tautomerism, and Carbon Nucleophilicity of Free-Base
Inverted Porphyrins and Carbaporphyrins: A Density Functional Theoretical
Study," Journal of Physical Chemistry B1998, 102,
10459-10467.
(29) Ghosh, A.; Vangberg, T. "Comparative
Thermochemistry of Metalloporphyrin Isomers as a Function of Metal Ion
Size. A Possible Insight Into Nature's Choice of Porphyrin Over Isomeric
Ligands," Inorganic Chemistry1998, 37, 6276-6280.
(30) Ghosh, A.; Gonzalez, E.; Vangberg, T. "Theoretical
Studies of Low-Spin Six-Coordinate Iron(III) Porphyrins Relevant to Cytochromes
b: Variable Electronic Configurations, Ligand Noninnocence,
and Macrocycle Ruffling," Journal of Physical Chemistry B1999,
103, 1363-1367.
(31) Ghosh, A. "Quantum Chemical Studies of Molecular
Structures and Potential Energy Surfaces of Porphyrins and Hemes," In
The Porphyrin Handbook; Kadish, K. M.; Guilard, R.; Smith, K. M.
eds., Academic Press: 1999, Vol 7, pp 1-38.
Right: The authors of The Porphyrin Handbook, Dijon, France, June, 2000.
(32) Vangberg, T.; Ghosh, A. "A First-Principles
Quantum Chemical Analysis of the Factors Controlling Ruffling Deformations
of Porphyrins. Insights from the Molecular Structures and Potential
Energy Surfaces of Silicon, Phosphorus, Germanium, and Arsenic Porphyrins,"
Journal of the American Chemical Society 1999, 121,
12154-12160.
(33) Ghosh, A. "Local Symmetry and Chirality
of Molecular Faces," Theoretical Chemistry Accounts 2000,
104, 157-159.
(34) Parusel, A. B. J.; Ghosh, A. "Density Functional Theory Based Configuration Interaction Calculations on the Electronic Spectra of Porphyrin, Chlorin, Bacteriochlorin, and Cis- and Trans-Isobacteriochlorin," Journal of Physical Chemistry A (William A. Goddard III Festschrift) 2000, 104, 2504-2507.
(35) Ghosh, A.; Wondimagegn, T.; Gonzalez,
E.; Halvorsen, I. "Valence Tautomerism and Macrocycle Ruffling in High-Valent
Nickel(III) Porphyrins," Journal of Inorganic Biochemistry 2000,
78, 79-82. (36) Wondimagegn, T.; Ghosh, A. "Conformational
Flexibility of Meso-tetrakis(perfluoroalkyl)porphyrins: Energetics
of Ruffling Versus Saddling," Journal of Physical Chemistry A
2000, 104, 4606-4608.
(37) Ghosh, A.; Wondimagegn, T.;
Parusel, A. B. J. "Electronic Structure of Gallium, Copper, and Nickel Complexes
of Corrole. High-Valent Transition Metal Centers Versus Noninnocent
Ligands," Journal of the American Chemical Society 2000, 122,
5100-5104.
(38) Parusel, A. B. J.; Wondimagegn,
T.; Ghosh, A. "Do Nonplanar Porphyrins Have Red-Shifted Electronic Spectra?
A DFT/SCI Study and Reinvestigation of a Recent Proposal," Journal of
the American Chemical Society 2000, 6371-6374.
(39) Ghosh, A.; Wondimagegn, T. "A Theoretical Study of Axial Tilting and Equatorial Asymmetry in Metalloporphyrin-Nitrosyl Complexes," Journal of the American Chemical Society 2000, 122, 8101-8102.
(40) Ghosh, A.; Gonzalez, E. "Theoretical
Studies on High-Valent Manganese Porphyrins: Toward a Deeper Understanding
of the Energetics, Electron Distributions, and Structural Features of the
Reactive Intermediates of Enzymatic and Synthetic Manganese-Catalyzed Oxidative
Processes," Israel Journal of Chemistry (Special Issue on Bioinorganic
Chemistry, Gross, Z., Gray, H. B. eds.), 2000, 40, 1-8.
(41) Wondimagegn, T.; Ghosh, A. "A First-Principles
Quantum Chemical Study of Coenzyme F430: Interplay of
Skeletal Stereoisomerism and Conformation in the Stabilization of Nickel(I),"
Journal of the American Chemical Society 2000, 6375-6381.
(42) Wondimagegn, T.; Ghosh, A. "Ruffling Deformations of Nickel(II) and Zinc(II) Hydroporphyrin and Chlorophin Complexes: Implications for F430, the Nickel Tetrapyrrole Cofactor of Methylcoenzyme M Reductase" Journalof Physical Chemistry B (Thomas G. Spiro Festschrift)2000, 104, 10858-10862.
(43) Ghosh, A.; Moulder, J.; Bröring,
M.; Vogel, E. "X-ray Photoelectron Spectroscopy of Porphycenes: Charge Asymmetry
Across Low-Barrier Hydrogen Bonds," Angewandte Chemie International
Edition in English 2001, 113, 431-434;
Angewandte Chemie 2001, 113, 445-448.
Left: A quick dinner in San Francisco (March,
2000) with Professor Tom Spiro. From left to right: Tom Spiro, Abhik Ghosh,
Ingar Halvorsen, Renate Lie, and Erik Steene.
(44) Wondimagegn, T.; Ghosh, A. "Theoretical Modeling of Putative Ni(III)-F430 Intermediates of Methylcoenzyme M Reductase," Journal of the American Chemical Society 2001, 123, 1543-1544.
(45) Ghosh, A.; Gonzalez, E.; Vangberg, T.;
Taylor, P "1950-2000: 50 Years of Theoretical Research on Porphyrins
(Editorial)," Journal of Porphyrins and Phthalocyanines (Special
Issue on "50 Years of Theoretical Research on Porphyrins," Ghosh, A., ed.)
2001, 5, 187-189.
(46) Ghosh, A.; Gonzalez, E.; Vangberg,
T.; Taylor, P "Molecular Structures and Electron Distributions of Higher-Valent
Iron and Manganese Porphyrins. Density Functional Theory Calculations
and Some Preliminary Open-Shell Coupled-Cluster Results," Journal of
Porphyrins and Phthalocyanines (Special Issue on "50 Years of Theoretical
Research on Porphyrins," Ghosh, A., ed.) 2001, 5, 345-356.
Right: Hard at work with Professor Peter Taylor (1999) and his group at Porter's Pub, UCSD. From left to right: Carlos Quintanar, Peter Taylor, Dan Jonsson, Kenneth Ruud, Robert Polly, Abhik Ghosh.
(47) Halvorsen, I.; Steene, E.; Ghosh, A. "Resonance
Raman Marker Bands of b-Octahalogeno-meso-tetraarylmetalloporphyrins,"
Journal of Porphyrins and Phthalocyanines 2001, 5,
721-730.
(48) Wondimagegn,
T.; Ghosh, A. "A Quantum Chemical Survey
of Metalloporphyrin-Nitrosyl Linkage Isomers: Insights into the Observation
of Multiple FeNO Conformations in a Recent Crystallographic Determination
of Nitrophorin 4," Journal of the American
Chemical Society 2001, 123, 5680-5683.
Tebikie in his second-floor office at the
chemistry department in Tromsø: Tebikie has probably
published the highest number of papers in the prestigious Journal of
the American Chemical Society for a doctoral student anywhere.
We remember him for his sincerity and dedication, for his never-failing
kindness and helpfulness toward his coworkers, and, yes, for his wonderful
discoveries. Keep up the good work!
(49) Ghosh, A.; Halvorsen, I.; Nilsen, H. J.; Steene, E.; Wondimagegn, T.; Lie, E.; van Caemelbecke, E.; Guo, N.; Ou, Z.; Kadish, K. M. "Electrochemistry of Nickel and Copper b-Octahalogeno-meso-tetraarylporphyrins. Evidence for Important Role Played by Saddling-Induced Metal(dx2-y2)-Porphyrin("a2u") Orbital Interactions," Journal of Physical Chemistry B 2001, 105, 8120-8124.
(50) Ghosh, A. "High-Valent Metalloporphyrins:
metal- versus ligand-centered oxidation," Journal of Biological Inorganic
Chemistry (editorial), 2001, 6,
726-726.
Not a bad collection of review articles
on high-valent metalloporphyrins! Check it out!
Publications 51-100:
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