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Research Output 1990 2019

2019

Activating Bonds: Rational Design of Iron-Based Catalysts for Cross-Coupling

Sun, X., 2019, 138 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl

Ramler, J., Poater, J., Hirsch, F., Ritschel, B., Fischer, I., Bickelhaupt, F. M. & Lichtenberg, C., 21 Apr 2019, In : Chemical Science. 10, 15, p. 4169-4176 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Bismuth
Carbon Monoxide
X ray analysis
Substrates
Ultraviolet spectroscopy

Cation affinities throughout the periodic table

Boughlala, Z., Fonseca Guerra, C. & Bickelhaupt, F. M., 2019, Computational Chemistry. van Eldik, R. & Puchta, R. (eds.). Academic Press Inc., p. 123-158 36 p. (Advances in Inorganic Chemistry; vol. 73).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Cations
Lewis Bases
Alkali Metals
Molecular orbitals
Hydrides

Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions

Svatunek, D., Houszka, N., Hamlin, T. A., Bickelhaupt, F. M. & Mikula, H., 14 Jan 2019, In : Chemistry - A European Journal. 25, 3, p. 754-758 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Alkynes
Azides
Cycloaddition
Computational methods
Reaction kinetics

Diels-Alder reactivities of cycloalkenediones with tetrazine

Levandowski, B. J., Hamlin, T. A., Eckvahl, H. J., Bickelhaupt, F. M. & Houk, K. N., Feb 2019, In : Journal of Molecular Modeling. 25, 2, p. 1-5 5 p., 33.

Research output: Contribution to JournalArticleAcademicpeer-review

Coulomb interactions
Cycloparaffins
reactivity
electrostatics
interactions

Dual Activation of Aromatic Diels–Alder Reactions

Narsaria, A. K., Hamlin, T. A., Lammertsma, K. & Bickelhaupt, F. M., 25 Jul 2019, In : Chemistry - A European Journal. 25, 42, p. 9902-9912 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Chemical activation
Benzene
Cycloaddition
Molecular orbitals
Discrete Fourier transforms

Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions

Hamlin, T. A., Svatunek, D., Yu, S., Ridder, L., Infante, I., Visscher, L. & Bickelhaupt, F. M., 23 Jan 2019, In : European Journal of Organic Chemistry. 2019, 2, p. 378-386 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Cycloaddition
cycloaddition
reactivity
trends
Chemical activation

Half-Sandwich Metal-Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model

Dalla Tiezza, M., Bickelhaupt, F. M. & Orian, L., Feb 2019, In : ChemistryOpen. 8, 2, p. 143-154 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Alkynes
Cycloaddition
Metals
Catalysts
Anions

How Dihalogens Catalyze Michael Addition Reactions

Hamlin, T. A., Fernández, I. & Bickelhaupt, F. M., 24 Jun 2019, In : Angewandte Chemie - International Edition. 58, 26, p. 8922-8926 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Nucleophiles
Addition reactions
Chemical activation
Density functional theory
Molecules

Insights from a Theoretical Approach on the Weak Intermolecular Forces: the Transition from Van Der Waals to Chemical Bond

Cesario, D., 2019, 255 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Para-Selective C-H Olefination of Aniline Derivatives via Pd/S,O-Ligand Catalysis

Naksomboon, K., Poater, J., Bickelhaupt, F. M. & Fernández-Ibáñez, M. Á., 24 Apr 2019, In : Journal of the American Chemical Society. 141, 16, p. 6719-6725 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Aniline
Catalysis
Aniline Compounds
Ligands
Derivatives

Probing Through-Space Polar-π Interactions in 2,6-Diarylphenols

Bosmans, V., Poater, J., Hammink, R., Tinnemans, P., Bickelhaupt, F. M. & Mecinović, J., 15 Mar 2019, In : Journal of Organic Chemistry. 84, 6, p. 3632-3637 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Acidity
Phenols
Phenol
Protons
hydroxide ion

PyFrag 2019—Automating the exploration and analysis of reaction mechanisms

Sun, X., Soini, T. M., Poater, J., Hamlin, T. A. & Bickelhaupt, F. M., 1 Jan 2019, In : Journal of Computational Chemistry. 40, 25, p. 2227-2233 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Reaction Mechanism
Work Flow
Activation
Chemical activation
Potential Energy Surface

Racemization and Deracemization through Intermolecular Redox Behaviour

Engwerda, A. H. J., Meekes, H., Bickelhaupt, F. M., Rutjes, F. P. J. T. & Vlieg, E., 22 Jul 2019, In : Chemistry - A European Journal. 25, 41, p. 9639-9642 4 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Molecules
Redox reactions
Biological Products
Oxidation-Reduction
Pharmaceutical Preparations

Special Collection: Computational Chemistry

Solà, M., De Proft, F. & Bickelhaupt, F. M., Jul 2019, In : ChemistryOpen. 8, 7, p. 814-816 3 p.

Research output: Contribution to JournalEditorialAcademicpeer-review

Open Access
Computational chemistry
Experiments
Molecular structure
Electronic structure
Molecules

Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies

Hamlin, T. A., Levandowski, B. J., Narsaria, A. K., Houk, K. N. & Bickelhaupt, F. M., 2 May 2019, In : Chemistry - A European Journal. 25, 25, p. 6342-6348 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Cycloparaffins
Cycloaddition
Discrete Fourier transforms
Ground state
Free energy

The Nature of Hydrogen Bonds: Insights from a Kohn-Sham Molecular Orbital Perspective

van der Lubbe, S. C. C., 2019, 118 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

The Role of Selenium in Glutathione Peroxidase: Insights from Molecular Modeling

Bortoli, M., 2019, 190 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Understanding the differences between iron and palladium in cross-coupling reactions

Sun, X., Rocha, M. V. J., Hamlin, T. A., Poater, J. & Matthias Bickelhaupt, F., 1 Jan 2019, In : Physical Chemistry Chemical Physics. 21, 19, p. 9651-9664 14 p.

Research output: Contribution to JournalArticleAcademicpeer-review

cross coupling
Palladium
Carbon Monoxide
palladium
Iron
2018

A methodology for the photocatalyzed radical trifluoromethylation of indoles: A combined experimental and computational study

Miller, S. A., van Beek, B., Hamlin, T. A., Bickelhaupt, F. M. & Leadbeater, N. E., Oct 2018, In : Journal of Fluorine Chemistry. 214, p. 94-100 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Indoles
indoles
Molecular orbitals
reaction kinetics
Photocatalysts

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

Ortolan, A. O., Øestrøm, I., Caramori, G. F., Parreira, R. L. T., Muñoz-Castro, A. & Bickelhaupt, F. M., 9 Jul 2018, In : Organometallics. 37, 13, p. 2167-2176 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Calixarenes
Organometallics
Discrete Fourier transforms
Anions
anions

Arylic C-X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends

Vermeeren, P., Sun, X. & Bickelhaupt, F. M., 16 Jul 2018, In : Scientific Reports. 8, p. 1-10 10 p., 10729.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Palladium
Chemical activation
Catalysts
Ligands
Molecular orbitals

Double CH Activation of a Masked Cationic Bismuth Amide

Ritschel, B., Poater, J., Dengel, H., Bickelhaupt, F. M. & Lichtenberg, C., 26 Mar 2018, In : Angewandte Chemie - International Edition. 57, 14, p. 3825-3829 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Bismuth
Amides
Chemical activation
Bismuth compounds
Organometallics

Factors Controlling the Diels–Alder Reactivity of Hetero-1,3-Butadienes

Yu, S., de Bruijn, H. M., Svatunek, D., Hamlin, T. A. & Bickelhaupt, F. M., Dec 2018, In : ChemistryOpen. 7, 12, p. 995-1004 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Atoms
Nitrogen
Chemical activation
Acrolein
Imines

Glucose-nucleobase pairs within DNA: Impact of hydrophobicity, alternative linking unit and DNA polymerase nucleotide insertion studies

Vengut-Climent, E., Peñalver, P., Lucas, R., Gómez-Pinto, I., Aviñó, A., Muro-Pastor, A. M., Galbis, E., De Paz, M. V., Fonseca Guerra, C., Bickelhaupt, F. M., Eritja, R., González, C. & Morales, J. C., 14 Apr 2018, In : Chemical Science. 9, 14, p. 3544-3554 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
DNA-Directed DNA Polymerase
Hydrophobicity
Nucleotides
Glucose
DNA

Group 9 Metallacyclopentadienes as Key Intermediates in [2+2+2] Alkyne Cyclotrimerizations. Insight from Activation Strain Analyses

Dalla Tiezza, M., Bickelhaupt, F. M. & Orian, L., 17 Jul 2018, In : ChemPhysChem. 19, 14, p. 1766-1773 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Acetylene
Alkynes
alkynes
acetylene
Chemical activation

How Mg2+ ions lower the SN2@P barrier in enzymatic triphosphate hydrolysis

Van Bochove, M. A., Roos, G., Fonseca Guerra, C., Hamlin, T. A. & Bickelhaupt, F. M., 11 Apr 2018, In : Chemical Communications. 54, 28, p. 3448-3451 4 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Enzymatic hydrolysis
Chemical activation
Ions
Nucleophiles
Stabilization

Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones

Kruithof, A., Mulder, J. R., Ruiz, J. M., Janssen, E., Mooijman, M., Ruijter, E., Guerra, C. F., Bickelhaupt, F. M. & Orru, R. V. A., 10 Jan 2018, In : European Journal of Organic Chemistry. 2018, 1, p. 104-112 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Cyanates
Aldehydes
Functional groups
Amines
Experiments

Ion-Pair SN2 Reaction of OH and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects

Laloo, J. Z. A., Rhyman, L., Larrañaga, O., Ramasami, P., Bickelhaupt, F. M. & de Cózar, A., 4 May 2018, In : Chemistry - An Asian Journal. 13, 9, p. 1138-1147 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemical Models
Activation Analysis
Solvation
Gases
Metals

Nature and strength of chalcogen-π bonds

Bortoli, M., Ahmad, S. M., Hamlin, T. A., Bickelhaupt, F. M. & Orian, L., 21 Nov 2018, In : Physical Chemistry Chemical Physics. 20, 43, p. 27592-27599 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chalcogens
interactions
Acetylene
Electronegativity
Halogens

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Hamlin, T. A., Swart, M. & Bickelhaupt, F. M., 5 Jun 2018, In : ChemPhysChem. 19, 11, p. 1248-1248 1 p.

Research output: Contribution to JournalComment / Letter to the editorAcademic

Potential energy surfaces
Nucleophiles
nucleophiles
circuit diagrams
Schematic diagrams

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Hamlin, T. A., Swart, M. & Bickelhaupt, F. M., 5 Jun 2018, In : ChemPhysChem. 19, 11, p. 1315-1330 16 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Open Access
Potential energy surfaces
Nucleophiles
nucleophiles
Substitution reactions
potential energy

Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects

Hamlin, T. A., van Beek, B., Wolters, L. P. & Bickelhaupt, F. M., 17 Apr 2018, In : Chemistry - A European Journal. 24, 22, p. 5927-5938 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Substitution reactions
Chemical activation
Potential energy surfaces
Solvation
Phosphorus

Origins of the Endo and Exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels-Alder Cycloadditions

Levandowski, B. J., Hamlin, T. A., Helgeson, R. C., Bickelhaupt, F. M. & Houk, K. N., 16 Mar 2018, In : Journal of Organic Chemistry. 83, 6, p. 3164-3170 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Stereoselectivity
Cycloaddition
Molecular orbitals
Density functional theory
Charge transfer

Oxidation of organic diselenides and ditellurides by H2O2 for bioinspired catalyst design

Bortoli, M., Zaccaria, F., Tiezza, M. D., Bruschi, M., Guerra, C. F., Bickelhaupt, F. M. & Orian, L., 24 Jul 2018, In : Physical Chemistry Chemical Physics. 20, 32, p. 20874-20885 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

disulfides
Disulfides
Chalcogens
reactivity
catalysts

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO–LUMO gap using quantitative molecular orbital theory

Narsaria, A. K., Poater, J., Fonseca Guerra, C., Ehlers, A. W., Lammertsma, K. & Bickelhaupt, F. M., 15 Dec 2018, In : Journal of Computational Chemistry. 39, 32, p. 2690-2696 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Molecular orbitals
Dyes
Absorbing
Infrared
Coloring Agents

Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins

Al Temimi, A. H. K., Belle, R., Kumar, K., Poater, J., Betlem, P., Pieters, B. J. G. E., Paton, R. S., Bickelhaupt, F. M. & Mecinović, J., 7 Mar 2018, In : Chemical Communications. 54, 19, p. 2409-2412 4 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Methylation
Histones
Lysine
Molecular dynamics
Carrier Proteins

Regioselectivity of the Pauson-Khand reaction in single-walled carbon nanotubes

Martínez, J. P., Vizuete, M., Arellano, L. M., Poater, A., Bickelhaupt, F. M., Langa, F. & Solà, M., 21 Aug 2018, In : Nanoscale. 10, 31, p. 15078-15089 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Regioselectivity
Single-walled carbon nanotubes (SWCN)
Energy barriers
Nanotubes
Density functional theory

Trifluoromethyl Vinyl Sulfide: A Building Block for the Synthesis of CF3S-Containing Isoxazolidines

Riesco-Domínguez, A., Van De Wiel, J., Hamlin, T. A., Van Beek, B., Lindell, S. D., Blanco-Ania, D., Bickelhaupt, F. M. & Rutjes, F. P. J. T., 16 Feb 2018, In : Journal of Organic Chemistry. 83, 4, p. 1779-1789 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Cycloaddition
Sulfides
nitrones

Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach

Ortolan, A. O., Østrøm, I., Caramori, G. F., Parreira, R. L. T., Da Silva, E. H. & Bickelhaupt, F. M., 29 Mar 2018, In : Journal of Physical Chemistry A. 122, 12, p. 3328-3336 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Triazines
Anions
Tuning
Calixarenes
tuning
2017

Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers

Kubelka, J. & Bickelhaupt, F. M., 3 Jan 2017, In : Journal of Physical Chemistry A. 121, 4, p. 885-891 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Potential energy surfaces
color centers
Chemical activation
activation
potential energy

Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table

Boughlala, Z., Fonseca Guerra, C. & Bickelhaupt, F. M., 5 Oct 2017, In : Chemistry - An Asian Journal. 12, 19, p. 2604-2611 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Alkali Metals
Hydrides
Cations
Protons
Rubidium

Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

Bickelhaupt, F. M. & Houk, K. N., 2017, In : Angewandte Chemie International Edition in English. 56, 34, p. 10070-10086 17 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Open Access
Reaction rates
Chemical activation
Molecules
Cycloaddition
Organometallics

Asymmetric identity SN2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers

Rocha, M. V. J., Smits, N. W. G., Wolters, L. P., de Cozar, A., Fonseca Guerra, C., Ramalho, T. C. & Bickelhaupt, F. M., Feb 2017, In : International Journal of Mass Spectrometry. 413, p. 85-91 7 p., online.

Research output: Contribution to JournalArticleAcademicpeer-review

Silicon
Substitution reactions
Carbon
substitutes
carbon

B-DNA model systems in non-terran bio-solvents: Implications for structure, stability and replication

Hamlin, T. A., Poater, J., Fonseca Guerra, C. & Bickelhaupt, F. M., 24 Apr 2017, In : Physical Chemistry Chemical Physics - PCCP. 19, 26, p. 16969-16978 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

B-Form DNA
Ammonia
ammonia
deoxyribonucleic acid
genetic code

Cesium's Off-the-Map Valence Orbital

Goesten, M. G., Rahm, M., Bickelhaupt, F. M. & Hensen, E. J. M., 2 Aug 2017, In : Angewandte Chemie International Edition in English. 56, 33, p. 9772-9776 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Cesium
Atoms
Molecular orbitals
Ligands
Ions

Computational Study of Ruthenium–Nitrosyl Compounds

Pereira Orenha, R., 2017, 189 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Deracemization of a Racemic Allylic Sulfoxide Using Viedma Ripening

Engwerda, A. H. J., Koning, N., Tinnemans, P., Meekes, H., Bickelhaupt, F. M., Rutjes, F. P. J. T. & Vlieg, E., 2 Aug 2017, In : Crystal Growth and Design. 17, 8, p. 4454-4457 4 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
sulfoxide
Sulfoxides
X rays
x rays

Eight-coordinate fluoride in a silicate double-four-ring

Goesten, M. G., Hoffmann, R., Bickelhaupt, F. M. & Hensen, E. J. M., 31 Jan 2017, In : Proceedings of the National Academy of Sciences of the United States of America. 114, 5, p. 828-833 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Ring
Cage
Nature
Motifs
Atom

Enhanced pi-Back-Donation as a Way to Higher Coordination Numbers in d10 [M(NHC)n] Complexes: A DFT Study

Nitsch, J. S., Wolters, L. P., Fonseca Guerra, C., Bickelhaupt, F. M. & Steffen, A., 13 Jan 2017, In : Chemistry: A European Journal. 23, p. 614-622 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Discrete Fourier transforms
Bearings (structural)
Ligands
Metal complexes
Strain energy