(SUB)PHTHALOCYANINE_AROMATICITY DOI: doi:10.19061/iochem-bd-4-71

(SUB)PHTHALOCYANINE_AROMATICITY

No other publication derived

1,5-bisallenes_and_alkynes_2+2+2 DOI: doi:10.19061/iochem-bd-4-46

1,5-bisallenes_and_alkynes_2+2+2

This dataset derived results are published in:

Manuscript title: Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes

Journal: ACS Catal.

DOI: 10.1021/acscatal.2c05790

2019_Rh_Bisallene_Ene

This dataset derived results are published in:

Manuscript title: A Rh-Catalyzed Cycloisomerization/Diels?Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.9b02032

4-tBuPhC5OH DOI: doi:10.19061/iochem-bd-4-63

4-tBuPhC5OH

This dataset derived results are published in:

Manuscript title: Intermolecular hydrogen bonding in calix[5]arene derived cavitands regulates the molecular recognition of fullerenes

Journal: Chem. Commun.

DOI: 10.1039/D3CC03780K

Al_vs_B DOI: doi:10.19061/iochem-bd-4-76

Al_vs_B

This dataset derived results are published in:

Manuscript title: Coordination of Al(C6F5)3 vs B(C6F5)3 on Group 6 End-On Dinitrogen Complexes: Chemical and Structural Divergences

Journal: Chem. Sci.

Alicia-2021 DOI: doi:10.19061/iochem-bd-4-38

Alicia-2021

This dataset derived results are published in:

Manuscript title: Synthesis of Fe(III) and Fe(IV) Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano-Transfer One-Electron Oxidants

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202201699

APPU DOI: doi:10.19061/iochem-bd-4-60

APPU

This dataset derived results are published in:

Manuscript title: Generation of Ru(iii)-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme

DOI: 10.1039/D3DT02028B

Beta-_and_Gamma-NLO_sets DOI: doi:10.19061/iochem-bd-4-44

Beta-_and_Gamma-NLO_sets

No other publication derived

Beta_and_Gamma_NLO_sets DOI: doi:10.19061/iochem-bd-4-45

Beta_and_Gamma_NLO_sets

No other publication derived

Beta_and_Gamma_NLO_sets_dipole_oriented DOI: doi:10.19061/iochem-bd-4-53

Beta_and_Gamma_NLO_sets_dipole_oriented

No other publication derived

Betti_Cavitand DOI: doi:10.19061/iochem-bd-4-48

Betti_Cavitand

This dataset derived results are published in:

Manuscript title: Enantioselective Molecular Recognition in a Flexible Self-Folding Cavitand

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.3c00463

BISALLENE_FULLERENES DOI: doi:10.19061/iochem-bd-4-24

BISALLENE_FULLERENES

No other publication derived

Bpy_Cu_enolate DOI: doi:10.19061/iochem-bd-4-70

Bpy_Cu_enolate

No other publication derived

C60_OPENCAGE

C60_OPENCAGE

This dataset derived results are published in:

Manuscript title: Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study.

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201802298

C68_DIELS DOI: doi:10.19061/iochem-bd-4-9

C68_DIELS

This dataset derived results are published in:

Manuscript title: Regioselectivity in Diels?Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.9b00921

c70_diyne DOI: doi:10.19061/iochem-bd-4-67

c70_diyne

No other publication derived

Clavaminic acid sythase (CAS) catalysed reactions DOI: doi:10.19061/iochem-bd-4-25

This dataset derived results are published in:

Manuscript title: Enzyme multifunctionality via control of substrate positioning within the catalytic cycle ‐ a QM/MM study for clavaminic acid synthase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202004426

Conformers DOI: doi:10.19061/iochem-bd-4-26

Conformers

This dataset derived results are published in:

Manuscript title: Comprehensive Characterization of the Self-Folding Cavitand Dynamics

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202100563

Copper-nitrene DOI: doi:10.19061/iochem-bd-4-28

Copper-nitrene

This dataset derived results are published in:

Manuscript title: Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates

Journal: Z. Anorg. Allg. Chem.

DOI: 10.1002/zaac.202100092

CT-FDB DOI: doi:10.19061/iochem-bd-4-47

CT-FDB

No other publication derived

Cu_enolate_benchmark

Cu_enolate_benchmark

No other publication derived

dhi_dimers

dhi_dimers

No other publication derived

dhi_dimers

dhi_dimers

No other publication derived

dhi_dimers_pub DOI: doi:10.19061/iochem-bd-4-34

dhi_dimers_pub

This dataset derived results are published in:

Manuscript title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202106289

Diiron(III)_project DOI: doi:10.19061/iochem-bd-4-15

Diiron(III)_project

This dataset derived results are published in:

Manuscript title: Sc3+-promoted O–O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core

Journal: J. Am. Chem. Soc.

DOI: 10.1021/JACS.9B12081

dmrg

dmrg

No other publication derived

Double_Aromaticity DOI: doi:10.19061/iochem-bd-4-43

Double_Aromaticity

No other publication derived

Dummy2 DOI: doi:10.19061/iochem-bd-4-58

This dataset has been withdrawn on: Mon, 17 Apr 2023 12:04:32 +0200 by request of their original owner.

No other publication derived

EctC_reaction

EctC_reaction

No other publication derived

Extra-Intra_diol DOI: doi:10.19061/iochem-bd-4-14

Extra-Intra_diol

This dataset derived results are published in:

Manuscript title: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

DOI: 10.1039/C7OB01814B

fdhdg

fdhdg

No other publication derived

Fe-hARD DOI: doi:10.19061/iochem-bd-4-6

Fe-hARD

This dataset derived results are published in:

Manuscript title: On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase

Journal: Chem. Eur. J.

Fe-hARD_Mossbauer DOI: doi:10.19061/iochem-bd-4-4

Fe-hARD_Mossbauer

This dataset derived results are published in:

Manuscript title: On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201704617

Flexible_Cavitand

Flexible_Cavitand

This dataset derived results are published in:

Manuscript title: A flexible self-folding receptor for coronene

Journal: Chem. Sci.

DOI: 10.1039/C9SC03158H

FtmF DOI: doi:10.19061/iochem-bd-4-8

FtmF

This dataset derived results are published in:

Manuscript title: On the reaction mechanism of an endoperoxide ring formation by fumitremorgin B endoperoxidase. The right arrangement makes a difference.

Journal: J. Chem. Soc., Dalton Trans.

DOI: 10.1039/C9DT02581B

H6H_hydroxylation_QMMM DOI: doi:10.19061/iochem-bd-4-19

H6H_hydroxylation_QMMM

This dataset derived results are published in:

Manuscript title: Regioselectivity of hyoscyamine 6β-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations

DOI: 10.1039/d0dt00302f

hbtp_ox

hbtp_ox

No other publication derived

IRS-DA DOI: doi:10.19061/iochem-bd-4-62

IRS-DA

No other publication derived

IRS-DA_XB DOI: doi:10.19061/iochem-bd-4-61

IRS-DA_XB

No other publication derived

JCMSE2010

JCMSE2010

This dataset derived results are published in:

Manuscript title: The minimum polarizability principle for spin states

DOI: 10.3233/jcm-2010-0347

kanJ DOI: doi:10.19061/iochem-bd-4-18

kanJ

This dataset derived results are published in:

Manuscript title: A study on the structure, mechanism and biochemistry of kanamycin B dioxygenase (KanJ) ? an enzyme with a broad range of substrates

DOI: 10.1111/febs.15462

Katrin-ACIE2021 DOI: doi:10.19061/iochem-bd-4-27

Pseudotetrahedral terminal Fe(IV)=O

This dataset derived results are published in:

Manuscript title: A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C-H bond Oxidation Reactions

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202015896

Ken-Pierre_project DOI: doi:10.19061/iochem-bd-4-35

Ken-Pierre_project

This dataset derived results are published in:

Manuscript title: Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono and Dinitrosyl Species en route to a Cupric Hyponitrite Intermediate

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.2c09874

Masked_nitrene DOI: doi:10.19061/iochem-bd-4-29

Masked_nitrene

No other publication derived

Mercury_chelate_complexes DOI: doi:10.19061/iochem-bd-4-54

Mercury_chelate_complexes

No other publication derived

Metallocenes__Rotating_iron_and_titanium_sandwich_complexes DOI: doi:10.19061/iochem-bd-4-12

Metallocenes__Rotating_iron_and_titanium_sandwich_complexes

No other publication derived

Metallocenes_Rotating_iron_and_titanium_sandwich_complexes DOI: doi:10.19061/iochem-bd-4-11

Metallocenes_Rotating_iron_and_titanium_sandwich_complexes

No other publication derived

Mn DOI: doi:10.19061/iochem-bd-4-42

Mn

This dataset derived results are published in:

Manuscript title: Carboxylic Acid Directed γ-Lactonization of Unactivated Primary C–H Bonds Catalyzed by Mn Complexes: Application to Stereoselective Natural Product Diversification

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.2c08620

n?*_states_of_heteroaromatics DOI: doi:10.19061/iochem-bd-4-51

n?*_states_of_heteroaromatics

No other publication derived

Ni-hARD_reaction DOI: doi:10.19061/iochem-bd-4-5

Ni-hARD_reaction

This dataset derived results are published in:

Manuscript title: On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase

Journal: Chem. Eur. J.

NitrogenAct_LA DOI: doi:10.19061/iochem-bd-4-56

NitrogenAct_LA

This dataset derived results are published in:

Manuscript title: Cooperative Dinitrogen Activation: Identifying the Push-Pull Effects of Transition Metals and Lewis Acids in Molecular Orbital Diagrams

Journal: Eur. J. Inorg. Chem.

DOI: 10.1002/ejic.202300268

OEEF_catalysis DOI: doi:10.19061/iochem-bd-4-31

OEEF_catalysis

This dataset derived results are published in:

Manuscript title: Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Journal: ACS Catal.

DOI: 10.1021/acscatal.1c04247

OKIE DOI: doi:10.19061/iochem-bd-4-36

OKIE

No other publication derived

Oxoiron DOI: doi:10.19061/iochem-bd-4-10

DFT optimized ground state geometries of 14 investigated Oxoiron complexes

This dataset derived results are published in:

Manuscript title: Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Journal: Int. J. Quantum Chem

Peroxo-Dicopper-Alkali DOI: doi:10.19061/iochem-bd-4-33

Peroxo-Dicopper-Alkali

This dataset derived results are published in:

Manuscript title: Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.1c08645

Photo_CORM DOI: doi:10.19061/iochem-bd-4-32

Photo_CORM

This dataset derived results are published in:

Manuscript title: Mechanistic studies of visible light-induced CO release from a 3-hydroxybenzo[g]quinolone

DOI: 10.1039/D1RA07527F

PKR DOI: doi:10.19061/iochem-bd-4-66

PKR

This dataset derived results are published in:

Manuscript title: The Intermolecular Pauson-Khand Reaction: Applications, Challenges and Opportunities

Journal: Adv. Synth. Catal.

DOI: 10.1002/adsc.202301236

protected_IQ-Me_general_paper DOI: doi:10.19061/iochem-bd-4-49

protected_IQ-Me_general_paper

No other publication derived

Reaction_Mechanism DOI: doi:10.19061/iochem-bd-4-30

Reaction_Mechanism

No other publication derived

Self-folding_Cavitand DOI: doi:10.19061/iochem-bd-4-40

Self-folding_Cavitand

No other publication derived

Stepwise_vs_concerted_Diels-Alder DOI: doi:10.19061/iochem-bd-4-37

Stepwise_vs_concerted_Diels-Alder

No other publication derived

T6ODM DOI: doi:10.19061/iochem-bd-4-21

T6ODM

This dataset derived results are published in:

Manuscript title: It takes two to tango - the case of thebaine 6-O-demethylase

Journal: Int. J. Biol. Macromol.

DOI: 10.1016/j.ijbiomac.2020.07.030

TCA_Carbo-Dorca DOI: doi:10.19061/iochem-bd-4-22

TCA_Carbo-Dorca

This dataset derived results are published in:

Manuscript title: Bond orders in metalloporphyrins

Journal: Theor. Chem. Acc.

DOI: 10.1007/S00214-020-02667-Z

test

test

No other publication derived

TEST

TEST

No other publication derived

The_Thioetherification_reaction DOI: doi:10.19061/iochem-bd-4-59

The_Thioetherification_reaction

This dataset derived results are published in:

Manuscript title: C–S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]

Journal: J. Catal.

DOI: 10.1016/j.jcat.2023.07.001

Titanium_PDA DOI: doi:10.19061/iochem-bd-4-52

Titanium_PDA

No other publication derived

TM_NCP_complexes DOI: doi:10.19061/iochem-bd-4-55

TM_NCP_complexes

This dataset derived results are published in:

Manuscript title: Electronic properties and redox chemistry of N-confused metalloporphyrins

Journal: J. Porphyrins Phthalocyanines

DOI: 10.1142/S1088424623500918

Water_B97D3 DOI: doi:10.19061/iochem-bd-4-16

Water_B97D3

No other publication derived

XB_dye-perfluorohaloarene_Gas DOI: doi:10.19061/iochem-bd-4-39

XB_dye-perfluorohaloarene_Gas

No other publication derived