4.2 Article

Stationarity of electron distribution in ground-state molecular systems

Journal

JOURNAL OF MATHEMATICAL CHEMISTRY
Volume 51, Issue 5, Pages 1388-1396

Publisher

SPRINGER
DOI: 10.1007/s10910-013-0153-8

Keywords

Stationary distribution; Markov chain; Density matrix; Conditional probability; Natural orbital

Ask authors/readers for more resources

Stationarity of electron probability distribution within the resolution of atomic orbitals is considered involving some concepts from Orbital Communication Theory and the theory of Markov Processes. A new method of evaluating electron conditional probabilities based on natural orbitals is proposed and briefly discussed.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.2
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

Article Chemistry, Physical

Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho-Xylene Isomers

Mariusz P. Mitoraj, Filip Sagan, Dariusz W. Szczepanik, Jurgens H. de Lange, Aleksandra L. Ptaszek, Daniel M. E. van Niekerk, Ignacy Cukrowski

CHEMPHYSCHEM (2020)

Article Chemistry, Multidisciplinary

Resonance Assisted Hydrogen Bonding Phenomenon Unveiled through Both Experiments and Theory: A New Family of Ethyl N-Salicylideneglycinate Dyes

Dinara S. Shapenova, Alexey A. Shiryaev, Michael Bolte, Mercedes Kukulka, Dariusz W. Szczepanik, James Hooper, Maria G. Babashkina, Ghodrat Mahmoudi, Mariusz P. Mitoraj, Damir A. Safin

CHEMISTRY-A EUROPEAN JOURNAL (2020)

Article Chemistry, Multidisciplinary

Probing the Origin of Adaptive Aromaticity in 16-Valence-Electron Metallapentalenes

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Sola

CHEMISTRY-A EUROPEAN JOURNAL (2020)

Article Chemistry, Multidisciplinary

Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π-Aromatic Circuits

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Alvaro Munoz-Castro, Miquel Sola

Summary: The study explores the C-13 NMR spectroscopy and aromatic behavior of a unique non-IPR hydrofullerene, C-2v C66H4, revealing its distinct features compared to C-60 and its increased aromaticity under specific orientations of the external field.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

Article Biochemistry & Molecular Biology

Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations

Ghodrat Mahmoudi, Maria G. Babashkina, Waldemar Maniukiewicz, Farhad Akbari Afkhami, Bharath Babu Nunna, Fedor I. Zubkov, Aleksandra L. Ptaszek, Dariusz W. Szczepanik, Mariusz P. Mitoraj, Damir A. Safin

Summary: This work discusses the solvent-induced complexation properties of a N2S2 tetradentate bis-thiosemicarbazone ligand towards nickel(II), resulting in the formation of two different mononuclear homoleptic complexes. The crystal structures of these complexes reveal unique seesaw coordination geometries and a variety of intermolecular interactions, such as N-H···S and C-H···Ni preagostic interactions. Additionally, the electron density analysis suggests a weak σ-metalloaromatic character around the nickel(II) atom.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)

Article Chemistry, Multidisciplinary

Bonding in a Crystalline Tri-Thorium Cluster: Not σ-Aromatic But Still Unique

Dariusz W. Szczepanik

Summary: In this study, the first thorium-thorium bond in a crystalline cluster prepared under normal experimental conditions was reported. The presence of two delocalized paired electrons and a sigma-aromatic three-center two-electron bond in the isolated actinide cluster was confirmed. However, further investigation revealed that the previously observed inelastic scattering bands attributed to thorium-thorium vibrations actually represented the combination of Th-Cl stretching and Th-Cl-Th bending modes, establishing the existence of an unprecedented multicenter charge-shift bonding structure.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2022)

Article Chemistry, Multidisciplinary

Three-Dimensional Fully Π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?

Ouissam El Bakouri, Dariusz W. Szczepanik, Kjell Jorner, Rabia Ayub, Patrick Bultinck, Miquel Sola, Henrik Ottosson

Summary: Several fully pi-conjugated macrocycles with puckered or cage-type structures were found to exhibit aromatic character. However, they should be described as 2D-aromatic-in-3D structures rather than truly 3D-aromatic compounds. Their aromaticity comes from the fulfillment of specific rules and is related to naphthalene.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Article Multidisciplinary Sciences

Symmetry collapse due to the presence of multiple local aromaticity in Ge244-

Hong-Lei Xu, Nikolay Tkachenko, Dariusz W. Szczepanik, Ivan A. Popov, Alvaro Munoz-Castro, Alexander Boldyrev, Zhong-Ming Sun

Summary: Investigating the structural transformations from atomic clusters to bulk materials is challenging. In this study, the authors synthesized and characterized a germanium cluster Ge-24(4-), and found that electron delocalization plays a vital role in its formation and stabilization.

NATURE COMMUNICATIONS (2022)

Correction Biochemistry & Molecular Biology

Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations (vol 22, 5337, 2021)

Ghodrat Mahmoudi, Maria G. Babashkina, Waldemar Maniukiewicz, Farhad Akbari Afkhami, Bharath Babu Nunna, Fedor I. Zubkov, Aleksandra L. Ptaszek, Dariusz W. Szczepanik, Mariusz P. Mitoraj, Damir A. Safin

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

Review Chemistry, Organic

Cibalackrot-type compounds: Stable singlet fission materials with aromatic ground state and excited state

Weixuan Zeng, Dariusz W. Szczepanik, Hugo Bronstein

Summary: This review focuses on indolonaphthyridine (IND) derivative chromophores and their ability to undergo singlet fission with superior ambient stability. The research explores the excited-state Huckel-aromatic and diradical characters and provides a feasible design strategy for other scaffolds to undergo singlet fission and excited-state aromaticity.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2023)

Article Chemistry, Multidisciplinary

Isolation of an Annulated 1,4-Distibabenzene Diradicaloid

Henric Steffenfauseweh, Dennis Rottschaefer, Yury V. Vishnevskiy, Beate Neumann, Hans-Georg Stammler, Dariusz W. Szczepanik, Rajendra S. Ghadwal

Summary: A bordeaux-red solid compound based on an anionic dicarbene (ADC) with a central six-membered C4Sb2 ring is reported. The compound undergoes 2 e-oxidation to form a brick-red solid with unpaired electrons and lone pairs. The diradical character of the compound is calculated to be 36-39% according to different methods.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2023)

Article Chemistry, Multidisciplinary

Redox Activity of IrIII Complexes with Multidentate Ligands Based on Dipyrido-Annulated N-Heterocyclic Carbenes: Access to High Valent and High Spin State with Carbon Donors

Kazuki Nakanishi, Leonardo I. Lugo-Fuentes, Jun Manabe, Ronghao Guo, Soichi Kikkawa, Seiji Yamazoe, Kenji Komaguchi, Shoko Kume, Dariusz W. Szczepanik, Miquel Sola, J. Oscar C. Jimenez-Halla, Sadafumi Nishihara, Kazuyuki Kubo, Masaaki Nakamoto, Yohsuke Yamamoto, Tsutomu Mizuta, Rong Shang

Summary: This work reports the oxidation behavior of an all-carbon-ligated iridium complex and successfully synthesizes a high-valent iridium complex bearing a CCCC-tetradentate ligand. These results close a synthetic gap for carbon-ligated iridium complexes and demonstrate the electronic tuning potential of organic pi ligands for unusual electronic properties.

CHEMISTRY-A EUROPEAN JOURNAL (2023)

Article Chemistry, Multidisciplinary

Quasi-aromatic Mobius chelates of cadmium(II) nitrite and/or nitrate

Ghodrat Mahmoudi, Vali Alizadeh, Alfonso Castineiras, Farhad Afkhami, Mariusz P. Mitoraj, Dariusz W. Szczepanik, Irina A. Konyaeva, Koen Robeyns, Damir A. Safin

Summary: This study reports on the design, structure, spectroscopic and computational characterization of two new quasi-aromatic Mobius chelate coordination compounds. These compounds were synthesized from Cd(NO3)(2)center dot 4H(2)O and a bulky helical organic ligand derived from benzildihydrazone and 2-pyridinecarboxaldehyde (L). The crystal structures and optical properties of these compounds were investigated.

CRYSTENGCOMM (2022)

Article Chemistry, Multidisciplinary

Excited state character of Cibalackrot-type compounds interpreted in terms of Huckel-aromaticity: a rationale for singlet fission chromophore design†

Weixuan Zeng, Ouissam El Bakouri, Dariusz W. Szczepanik, Hugo Bronstein, Henrik Ottosson

Summary: This study presents a revised theoretical analysis to design new organic chromophores based on Huckel aromaticity, showing the potential of manipulating excited state energy levels by adjusting substituents. Improved understanding of aromatic characters allows for a feasible design strategy to vary excited state energy levels by tuning the number and nature of Huckel-aromatic units. The complications and pitfalls of excited state aromaticity and antiaromaticity concepts are highlighted, emphasizing the need to link quantitative results with qualitative theoretical analysis.

CHEMICAL SCIENCE (2021)

Article Chemistry, Multidisciplinary

All-metal Baird aromaticity

Dandan Chen, Dariusz W. Szczepanik, Jun Zhu, Miquel Sola

CHEMICAL COMMUNICATIONS (2020)

No Data Available