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Computational Main Group Chemistry

Research keywords: · inorganic chemistry · computational chemistry · reactivity · structure of matter
Horizon Europe keywords: · Advanced materials · Clean, sustainable, secure and competitive energy supply · Hydrogen · Renewable energy

Faculty of Chemical Technology and Biotechnology Department of Inorganic and Analytical Chemistry

Introduction of the Research Group

Our group conducts research in the field of main group chemistry, especially on pnictogen compounds (group 15 elements, P, As, Sb and Bi). To understand the reactivity and structure, we apply various techniques of computational chemistry.
Achievements Publications Awards Journals Projects Conferences

Achievements

- Stability of phosphorus radicals
- Structure and aromaticity of P and As heterocycles
- Small molecule activation
- Bi complexes: structure and stability

Publications

Horváth, Ádám ; Benkő, Zoltán ✉
Understanding the Mechanism of Diels–Alder Reactions with Anionic Dienophiles: A Systematic Comparison of [ECX]− (E = P, As; X = O, S, Se) Anions
INORGANIC CHEMISTRY (2022) in press

Kremlacek, Vit ; Kertesz, Erik ; Benko, Zoltan ✉ ; Erben, Milan ; Jirasko, Robert ; Ruzicka, Ales ; Jambor, Roman ; Dostal, Libor ✉
Non-conventional Behavior of a 2,1-Benzazaphosphole: Heterodiene or Hidden Phosphinidene?
CHEMISTRY-A EUROPEAN JOURNAL 27 : 52 pp. 13149-13160. , 12 p. (2021)

Mokrai, Reka ; Barrett, Jamie ; Apperley, David C. ; Benko, Zoltan ✉ ; Heift, Dominikus ✉
Tweaking the Charge Transfer: Bonding Analysis of Bismuth(III) Complexes with a Flexidentate Phosphane Ligand
INORGANIC CHEMISTRY 59 : 13 pp. 8916-8924. , 9 p. (2020)

Mokrai, Réka ; Barrett, Jamie ; Apperley, David C. ; Batsanov, Andrei S. ; Benkő, Zoltán ✉ ; Heift, Dominikus ✉
Weak Pnictogen Bond with Bismuth: Experimental Evidence Based on Bi−P Through-Space Coupling
CHEMISTRY-A EUROPEAN JOURNAL 25 : 16 pp. 4017-4024. , 8 p. (2019)

Beil, A ; Müller, G ; Käser, D ; Hattendorf, B ; Li, Z ; Krumeich, F ; Rosenthal, A ; Rana, VK ; Schönberg, H ; Benkő, Z et al.
Bismesitoylphosphinic Acid (BAPO-OH): A Ligand for Copper Complexes and Four-Electron Photoreductant for the Preparation of Copper Nanomaterials
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 57 : 26 pp. 7697-7702. , 6 p. (2018)

Awards

Bolyai Fellowship Ernő Pungor Award Prmotio sub auspiciis Rei Publicae

Journals

Chem. Eur. J., Angew. Chem., Inorg. Chem., Dalton Trans,. Chem. Sci., Chem. Commun-.

Projects

OTKA 2015-2019 NKFIH
Bolyai Fellowship, 2014-2017, 2019-2022, MTA

Conferences

EWPC 2009, Budapest, organizer