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Angewandte Chemie International Edition, ISSN 1433-7851, 05/2016, Volume 55, Issue 22, pp. 6530 - 6534
The first examples of the direct functionalization of non‐activated aryl sp2 C−H bonds with ethyl diazoacetate (N2CHCO2Et) catalyzed by Mn‐ or Fe‐based... 
iron | C−H activation | arenes | carbene | manganese | C-H activation | OXIDATION | ALPHA-DIAZOCARBONYL COMPOUNDS | ORGANIC-SYNTHESIS | BUCHNER REACTION | ACTIVATION | GOLD CATALYSIS | COMPLEXES | DIAZO-COMPOUNDS | C-H FUNCTIONALIZATION | CHEMISTRY, MULTIDISCIPLINARY | ETHYL DIAZOACETATE | Catalysts | Dimethyl | Aromatic compounds | Iron | Bonding | Manganese | Alkylbenzenes
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 04/2015, Volume 11, Issue 4, pp. 1501 - 1508
We introduce a simple and general scheme to derive from wavefuntion analysis the most appropriate atomic/fragment electron configurations in a molecular... 
POPULATION ANALYSIS | INTRINSIC ATOMIC ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HOLES | CHEMISTRY, PHYSICAL | BONDING QUANDARY | CATALYSTS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2018, Volume 57, Issue 33, pp. 10525 - 10529
The IUPAC has recently clarified the term oxidation state (OS), and provided algorithms for its determination based on the ionic approximation (IA) of the... 
carbenes | effective oxidation states | computational chemistry | chemical concepts | adducts | CHEMISTRY | TRANSITION-METALS | ATOMIC ORBITALS | CHEMISTRY, MULTIDISCIPLINARY | Oxidation-reduction reaction | Analysis | Algorithms | Organic chemistry | Valence | Aromaticity | Atomic properties | Chemical bonds | Oxidation | Electronegativity
Journal Article
CHEMISTRY-A EUROPEAN JOURNAL, ISSN 0947-6539, 05/2013, Volume 19, Issue 21, pp. 6724 - 6738
Journal Article
Chemical Communications, ISSN 1359-7345, 03/2015, Volume 51, Issue 23, pp. 4865 - 4868
Electrides are ionic compounds thus far appearing in the solid state, where the anionic part is constituted by isolated electrons. We herein provide an... 
DENSITY | ANIONS | ROOM-TEMPERATURE | CLUSTERS | NONLINEAR-OPTICAL PROPERTIES | TEMPERATURE-STABLE ELECTRIDE | EXCESS ELECTRON | ALKALIDES | SALTS | CHEMISTRY, MULTIDISCIPLINARY | Solid state | Computation | Gas phases | Proving
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 09/2015, Volume 54, Issue 17, pp. 8223 - 8236
The reaction mechanisms for alkane hydroxylation catalyzed by non-heme FeVO complexes presented in the literature vary from rebound stepwise to concerted... 
H BOND ACTIVATION | OXIDATION | RANGE ELECTRON-TRANSFER | ENERGY | CYTOCHROME-P450 ENZYMES | ACTIVE-SITES | REACTIVITY | IRON(IV)-OXO | C-H | WATER | CHEMISTRY, INORGANIC & NUCLEAR | Alkanes | Iron compounds | Chemical properties | Hydroxylation | Analysis | Solvent effect | Solvents | Computation | Acetonitrile | Iron | Optimization | Alquens | Oxidació | Alkenes | Compostos | Catàlisi | Ferro | Oxidation | Catalysis
Journal Article
ACS Catalysis, ISSN 2155-5435, 05/2018, Volume 8, Issue 5, pp. 4313 - 4322
The complete chemoselective functionalization of aromatic C­(sp2)–H bonds of benzene and alkyl benzenes by carbene insertion from ethyl diazoacetate was... 
H functionalization | C-H activation | iron catalysis | C(sp | carbene transfer | DFT calculations | INSERTION | GOLD CATALYSIS | CHEMISTRY, PHYSICAL | DIAZO-COMPOUNDS | MOLECULAR COMPLEXITY | O-H BONDS | ARYL-ALPHA-DIAZOACETATES | ETHYL DIAZOACETATE | IRON PORPHYRIN CARBENES | C(sp)-H functionalization | AROMATIC C(SP)-H | PHENOLS
Journal Article
CHEMISTRY-A EUROPEAN JOURNAL, ISSN 0947-6539, 05/2017, Volume 23, Issue 26, pp. 6406 - 6418
Journal Article
Chemical communications (Cambridge, England), ISSN 1359-7345, 03/2015, Volume 51, Issue 23, pp. 4865 - 4868
Electrides are ionic compounds thus far appearing in the solid state, where the anionic part is constituted by isolated electrons. We herein provide an... 
Anions | Electrons
Journal Article
ISSN 1359-7345, 11/2019, Volume 55, Issue 94, pp. 14186 - 14189
Fluoreno[2,1- a ]fluorene, a molecule comprising fused ortho -quinodimethane units in a 1,5-napthoquinodimethane core, has been prepared and investigated with... 
Journal Article
Angewandte Chemie, ISSN 0044-8249, 08/2018, Volume 130, Issue 33, pp. 10685 - 10689
The IUPAC has recently clarified the term oxidation state (OS), and provided algorithms for its determination based on the ionic approximation (IA) of the... 
Effektive Oxidationsstufen | Grundkonzepte der Chemie | Addukte | Carbene | Computerchemie | Oxidation-reduction reaction | Analysis | Algorithms | Organic chemistry | Valence | Aromaticity | Atomic properties | Chemical bonds | Oxidation | Electronegativity
Journal Article
ISSN 1359-7345, 3/2015, Volume 51, Issue 23, pp. 4865 - 4868
Electrides are ionic compounds thus far appearing in the solid state, where the anionic part is constituted by isolated electrons. We herein provide an... 
Journal Article
Chemical Communications : Chem Comm, ISSN 1359-7345, 01/2019, Volume 55, Issue 94, pp. 14186 - 14189
Fluoreno[2,1-a]fluorene, a molecule comprising fused ortho-quinodimethane units in a 1,5-napthoquinodimethane core, has been prepared and investigated with... 
Substitutes | Organic chemistry | Electron states | Nuclear magnetic resonance--NMR | Quantum chemistry | Superconducting quantum interference devices | Magnetic measurement
Journal Article
CHEMICAL COMMUNICATIONS, ISSN 1359-7345, 12/2019, Volume 55, Issue 94, pp. 14186 - 14189
Fluoreno[2,1-a]fluorene, a molecule comprising fused ortho-quinodimethane units in a 1,5-napthoquinodimethane core, has been prepared and investigated with... 
ENERGY | OCTAZETHRENE | CLOSED-SHELL | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Chemistry - A European Journal, ISSN 0947-6539, 05/2013, Volume 19, Issue 21, pp. 6724 - 6738
Journal Article