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Nature, ISSN 0028-0836, 04/2015, Volume 520, Issue 7547, p. 295
Journal Article
4. Full Text The group 9 cyclopentadienylmetal cis-ethylenedithiolates as metallodithiolene ligands in metal carbonyl chemistry: analogies to benzene metal carbonyl complexesElectronic supplementary information (ESI) available: Table S1: initial structures; Table S2A: energy ranking for CpCoS2C2H2·Cr(CO)n structures; Table S2B: distance table for the lowest energy CpCoS2C2H2·Cr(CO)n structures; Table S3A: energy ranking for CpCoS2C2H2·Fe(CO)n structures; Table S3B: distance table for the lowest energy CpCoS2C2H2·Fe(CO)n structures; Table S4A: energy ranking for CpIrS2C2H2·Cr(CO)n structures; Table S4B: distance table for the lowest energy CpIrS2C2H2·Cr(CO)n structures; Table S5A: energy ranking for CpIrS2C2H2·Fe(CO)n structures; Table S5B: distance table for the lowest energy CpIrS2C2H2·Fe(CO)n structures; Table S6A: energy ranking for CpRhS2C2H2·Cr(CO)n structures; Table S6B: distance table for the lowest energy CpRhS2C2H2·Cr(CO)n structures; Table S7A: energy ranking for CpRhS2C2H2·Fe(CO)n structures; Table S7B: distance table for the lowest energy CpRhS2C2H2·Fe(CO)n structures; Table S8: harmonic ν(CO) vibrational frequencies and infrared intensities (in parentheses, in km mol−1) for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); Table S9: thermochemistry table for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); complete Gaussian reference. A separate concatenated xyz file containing the coordinates of the optimized structures. See DOI: 10.1039/c9nj02478f
ISSN 1144-0546, 8/2019, Volume 43, Issue 32, pp. 12711 - 12718
The experimentally known cobalt ethylenedithiolate complex CpCoS 2 C 2 H 2 as well as its rhodium and iridium analogues are aromatic systems that can function... 
Journal Article
5. Reversible complexation of ammonia by breaking a manganese–manganese bond in a manganese carbonyl ethylenedithiolate complex: a theoretical study of an unusual type of Lewis acid (Electronic supplementary information (ESI) available: Table S1. Initial H2C2S2Mn2(CO)n structures. Table S2A. Distance table for the lowest-lying H2C2S2Mn2(CO)4 structures. Table S2B. Energy ranking for H2C2S2Mn2(CO)4 structures. Table S3A. Distance table for the lowest-lying H2C2S2Mn2(CO)5 structures. Table S3B. Energy ranking for H2C2S2Mn2(CO)5 structures. Table S4A. Distance table for the lowest-lying H2C2S2Mn2(CO)6 structures. Table S4B. Energy ranking for H2C2S2Mn2(CO)6 structures. Table S5A. Distance table for the lowest-lying H2C2S2Mn2(CO)7 structures. Table S5B. Energy ranking for H2C2S2Mn2(CO)7 structures. Table S6A. Distance table for the lowest-lying H2C2S2Mn2(CO)8 structures. Table S6B. Energy ranking for H2C2S2Mn2(CO)8 structures. Table S7. Thermochemistry table for H2C2S2Mn2(CO)n systems. Table S8. Orbital energies and HOMO/LUMO gaps for H2C2S2Mn2(CO)n. Table S9. Distance table for the lowest-lying H2C2S2Mn2(CO)5·NH3 structures. Table S10. Distance table for the lowest-lying H2C2S2Mn2(CO)5·PMe3 structures. Table S11. Distance table for the lowest-lying H2C2S2Mn2(CO)6·NH3 structures. Table S12. Distance table for the lowest-lying H2C2S2Mn2(CO)6·PMe3 structures. Table S13. Harmonic ν(CO) vibrational frequencies and infrared intensities for the H2C2S2Mn2(CO)n systems. Table S14. Mulliken charges and spin densities in H2C2S2Mn2(CO)n (n = 5, 6, 7). Table S15. TD-DFT-derived spectra: main contributors to the lowest-energy maxima in H2C2S2Mn2(CO)6 and H2C2S2Mn2(CO)6·NH3. A concatenated xyz file containing the coordinates of the optimized structures. See DOI: 10.1039/c8dt04217a)
Dalton Transactions, ISSN 1477-9226, 01/2019, Volume 48, Issue 1, pp. 324 - 332
The reaction of Mn(CO)5Br with sodium ethylenedithiolate was reported in 1968 to give a dark red binuclear H2C2S2Mn2(CO)6 complex possessing the unusual... 
Lewis acid | Ammonia | Complexation | Thermochemistry | Ranking | Energy | Molecular orbitals | Tables | Bonding | Adducts | Carbonyls | Manganese
Journal Article
6. Full Text Reversible complexation of ammonia by breaking a manganese-manganese bond in a manganese carbonyl ethylenedithiolate complex: a theoretical study of an unusual type of Lewis acidElectronic supplementary information (ESI) available: Table S1. Initial H2C2S2Mn2(CO)n structures. Table S2A. Distance table for the lowest-lying H2C2S2Mn2(CO)4 structures. Table S2B. Energy ranking for H2C2S2Mn2(CO)4 structures. Table S3A. Distance table for the lowest-lying H2C2S2Mn2(CO)5 structures. Table S3B. Energy ranking for H2C2S2Mn2(CO)5 structures. Table S4A. Distance table for the lowest-lying H2C2S2Mn2(CO)6 structures. Table S4B. Energy ranking for H2C2S2Mn2(CO)6 structures. Table S5A. Distance table for the lowest-lying H2C2S2Mn2(CO)7 structures. Table S5B. Energy ranking for H2C2S2Mn2(CO)7 structures. Table S6A. Distance table for the lowest-lying H2C2S2Mn2(CO)8 structures. Table S6B. Energy ranking for H2C2S2Mn2(CO)8 structures. Table S7. Thermochemistry table for H2C2S2Mn2(CO)n systems. Table S8. Orbital energies and HOMO/LUMO gaps for H2C2S2Mn2(CO)n. Table S9. Distance table for the lowest-lying H2C2S2Mn2(CO)5·NH3 structures. Table S10. Distance table for the lowest-lying H2C2S2Mn2(CO)5·PMe3 structures. Table S11. Distance table for the lowest-lying H2C2S2Mn2(CO)6·NH3 structures. Table S12. Distance table for the lowest-lying H2C2S2Mn2(CO)6·PMe3 structures. Table S13. Harmonic ν(CO) vibrational frequencies and infrared intensities for the H2C2S2Mn2(CO)n systems. Table S14. Mulliken charges and spin densities in H2C2S2Mn2(CO)n (n = 5, 6, 7). Table S15. TD-DFT-derived spectra: main contributors to the lowest-energy maxima in H2C2S2Mn2(CO)6 and H2C2S2Mn2(CO)6·NH3. A concatenated xyz file containing the coordinates of the optimized structures. See DOI: 10.1039/c8dt04217a
ISSN 1477-9226, 12/2018, Volume 48, Issue 1, pp. 324 - 332
The reaction of Mn(CO) 5 Br with sodium ethylenedithiolate was reported in 1968 to give a dark red binuclear H 2 C 2 S 2 Mn 2 (CO) 6 complex possessing the... 
Journal Article
Social Evolution and History, ISSN 1681-4363, 2018, Volume 17, Issue 2, pp. 96 - 108
Journal Article
NEW JOURNAL OF CHEMISTRY, ISSN 1144-0546, 08/2019, Volume 43, Issue 32, pp. 12711 - 12718
The experimentally known cobalt ethylenedithiolate complex CpCoS2C2H2 as well as its rhodium and iridium analogues are aromatic systems that can function as... 
COORDINATION-COMPOUNDS | IRON | ORGANOSULFUR DERIVATIVES | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Dalton Transactions, ISSN 1477-9226, 2019, Volume 48, Issue 1, pp. 324 - 332
The reaction of Mn(CO) 5Br with sodium ethylenedithiolate was reported in 1968 to give a dark red binuclear H2C2S2Mn2(CO)(6) complex possessing the unusual... 
COORDINATION-COMPOUNDS | METAL-CARBONYLS | ORGANOSULFUR DERIVATIVES | QUALITY | ORBITAL COUPLED-CLUSTER | LIGANDS | CRYSTAL-STRUCTURES | IRON | ENERGIES | EFFICIENT | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2018, Volume 118, Issue 19, p. n/a
Sulfite reductase (SiR) catalyzes a six electron and six proton reduction of sulfite to sulfide. Similarly to the cytochrome P450 (cytP450) family, the active... 
sulfur oxide | peroxide | sulfite reductase | heme | cytP450
Journal Article
11. The group 9 cyclopentadienylmetal cis-ethylenedithiolates as metallodithiolene ligands in metal carbonyl chemistry: analogies to benzene metal carbonyl complexes (Electronic supplementary information (ESI) available: Table S1: initial structures; Table S2A: energy ranking for CpCoS2C2H2·Cr(CO)n structures; Table S2B: distance table for the lowest energy CpCoS2C2H2·Cr(CO)n structures; Table S3A: energy ranking for CpCoS2C2H2·Fe(CO)n structures; Table S3B: distance table for the lowest energy CpCoS2C2H2·Fe(CO)n structures; Table S4A: energy ranking for CpIrS2C2H2·Cr(CO)n structures; Table S4B: distance table for the lowest energy CpIrS2C2H2·Cr(CO)n structures; Table S5A: energy ranking for CpIrS2C2H2·Fe(CO)n structures; Table S5B: distance table for the lowest energy CpIrS2C2H2·Fe(CO)n structures; Table S6A: energy ranking for CpRhS2C2H2·Cr(CO)n structures; Table S6B: distance table for the lowest energy CpRhS2C2H2·Cr(CO)n structures; Table S7A: energy ranking for CpRhS2C2H2·Fe(CO)n structures; Table S7B: distance table for the lowest energy CpRhS2C2H2·Fe(CO)n structures; Table S8: harmonic ν(CO) vibrational frequencies and infrared intensities (in parentheses, in km mol−1) for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); Table S9: thermochemistry table for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); complete Gaussian reference. A separate concatenated xyz file containing the coordinates of the optimized structures. See DOI: 10.1039/c9nj02478f)
New Journal of Chemistry, ISSN 1144-0546, 01/2019, Volume 43, Issue 32, pp. 12711 - 12718
The experimentally known cobalt ethylenedithiolate complex CpCoS2C2H2 as well as its rhodium and iridium analogues are aromatic systems that can function as... 
Thermochemistry | Metal bonding | Ions | Iron | Cobalt | Gamma rays | Organic chemistry | Ranking | Energy | Rhodium | Benzene | Chromium | Ligands | Density functional theory | Iridium | Coordination compounds | Sulfur | Carbonyls
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 07/2018, Volume 118, Issue 13, pp. e25564 - n/a
Journal Article
Балканистичен Форум, ISSN 1310-3970, 2018, Volume 1, Issue 1, pp. 11 - 15
Foreign occupation in Eastern Europe during and after 1939 has entailed widespread administrative reorganizations and replacement of previously-established... 
History | Recent History (1900 till today)
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2014, Volume 20, Issue 44, pp. 14164 - 14176
Journal Article
Free Radical Biology and Medicine, ISSN 0891-5849, 08/2018, Volume 124, pp. 260 - 274
Hemoglobin has previously been shown to display ascorbate peroxidase and urate peroxidase activity, with measurable Michaelis-Menten parameters that reveal a... 
Myoglobin | NMR | Hemoglobin | Fluorescence | Affinity | Docking | ITC | Ascorbate | Antioxidant | ACID | HUMAN PLASMA | HUMAN SERUM-ALBUMIN | BIOCHEMISTRY & MOLECULAR BIOLOGY | AUTOMATED DOCKING | PEROXIDASE-ACTIVITY | IN-VITRO | LIQUID-CHROMATOGRAPHY | OXYGEN CARRIERS | ENDOCRINOLOGY & METABOLISM | FLEXIBLE LIGANDS | BINDING | Antioxidants | Glycosylated hemoglobin | Nuclear magnetic resonance spectroscopy | Peroxidase
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 06/2004, Volume 43, Issue 12, pp. 3715 - 3718
Nitrite reduction by cytochrome cd(1) nitrite reductase (cd(1)NIR) is currently accepted to involve coordination of the nitrite nitrogen atom to the ferrous... 
Oxidation-Reduction | Stereoisomerism | Models, Molecular | Nitrite Reductases - chemistry | Cytochromes | Nitrites - chemistry | Electron Transport Complex IV - chemistry | Oxidation-reduction reaction | Research | Nitrites | Analysis
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 01/2019, Volume 485, pp. 190 - 199
A new tetranuclear copper(II) complex, {Bu -C H (O)[CH = N-CH -CH(pz) ] } Cu (μ -O)(OAc) (L Cu (μ -O)(OAc) , pz = pyrazolyl ring) has been prepared from the... 
Tetranuclear copper complex | Dicompartmental ligand | Catechol oxidase | X-ray crystal structure | Bis(pyrazolyl)methane ligand
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 01/2019, Volume 485, p. 190
A new tetranuclear copper(II) complex, {Bu.sup.t-C.sub.6H.sub.2(O)[CH = N-CH.sub.2-CH(pz).sub.2].sub.2}.sub.2Cu.sub.4([mu].sub.4-O)(OAc).sub.4... 
Oxidases | Methane | Diffraction | Chemical tests and reagents | X-rays | Crystals | Copper compounds | Peroxides | Structure
Journal Article
NATURE, ISSN 0028-0836, 04/2015, Volume 520, Issue 7547, pp. 295 - 295
Journal Article
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