Search Results - "Mitoraj, Mariusz"

A Combined Charge and Energy Decomposition Scheme for Bond Analysis by Mitoraj, Mariusz P, Michalak, Artur, Ziegler, Tom

“…In the present study we have introduced a new scheme for chemical bond analysis by combining the Extended Transition State (ETS) method [ Theor. Chim. Acta…”
Get full text

Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV) by Mitoraj, Mariusz Paweł

“…In the present study the natural orbitals for chemical valence (NOCVs) combined with the energy decomposition scheme (ETS) were used to characterize bonding in…”
Get full text

Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence by Mitoraj, Mariusz, Michalak, Artur

“…Natural orbitals for chemical valence (NOCV) have been used to characterize donor–acceptor properties of ligands in model nickel(II) complexes. NOCV allows for…”
Get full text

On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes by Cukrowski, Ignacy, Sagan, Filip, Mitoraj, Mariusz Paweł

“…In the present account, the real space fragment attributed molecular system energy change (FAMSEC) approach, interacting quantum atoms energy decomposition…”
Get full text

Theoretical description of hydride-hydride interactions in selected hydrogen storage materials by Mitoraj, Mariusz Pawel, Ptaszek, Aleksandra L, Sagan, Filip, Filas, Radosław, Kubisiak, Piotr

“…The high content of hydride-hydride contacts Hδ-···δ-H in hydrogen storage materials appears to be relevant for hydrogen formation. At present time there is no…”
Get full text

Kinetic and Potential Energy Contributions to a Chemical Bond from the Charge and Energy Decomposition Scheme of Extended Transition State Natural Orbitals for Chemical Valence by Sagan, Filip, Mitoraj, Mariusz P

“…This work provides novel physical insight into the nature of a chemical bond by exploring qualitative and quantitative relations between the natural orbitals…”
Get full text

Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes by Mitoraj, Mariusz, Michalak, Artur

“…Natural orbitals for chemical valence (NOCV) are defined as the eigenvectors of the chemical valence operator defined by Nalewajski et al.; they decompose the…”
Get full text

On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV) by Mitoraj, Mariusz P, Michalak, Artur, Ziegler, Tom

“…We have in the present account analyzed the bonding in β-agostic alkyl complexes between the carbon chain (R) and the transition metal center. The analysis is…”
Get full text

Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules by Mitoraj, Mariusz, Michalak, Artur

“…Natural orbitals for chemical valence (NOCV) were used to describe bonding in conjugated π-electron molecules. The ‘single’ C–C bond in trans -1,3-butadiene,…”
Get full text

Origin of Remarkably Different Acidity of HydroxycoumarinsJoint Experimental and Theoretical Studies by Nowak, Paweł Mateusz, Sagan, Filip, Mitoraj, Mariusz Paweł

“…In the present work the origin of highly varied acidity of hydroxycoumarins (pK a values) has been for the first time investigated by joint experimental and…”
Get full text

Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX2 (M = Be, Mg, Zn; X = H, Br) Dimers Revealed by the IQA, ETS-NOCV and LED Methods by Sagan, Filip, Mitoraj, Mariusz, Jabłoński, Mirosław

“…The nature of beryllium–, magnesium– and zinc–carbene bonds in the cyclopropenylidene⋯MX2 (M = Be, Mg, Zn; X = H, Br) and imidazol-2-ylidene⋯MBr2 dimers is…”
Get full text

σ-Donor and π-Acceptor Properties of Phosphorus Ligands: An Insight from the Natural Orbitals for Chemical Valence by Mitoraj, Mariusz P, Michalak, Artur

“…The bonding between phosphorus ligands X = PCl3, PF3, P(OCH3)3, PH3, PH2CH3, PH(CH3)2, P(CH3)3 and the metal-containing fragments [Ni(CO)3], [Mo(CO)5], and…”
Get full text

Multiple Boron−Boron Bonds in Neutral Molecules: An Insight from the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme by Mitoraj, Mariusz P, Michalak, Artur

“…We have analyzed the character of BB and BB bonds in the neutral molecules of general form: LHBBHL (2-L) and LBBL (3-L), for various ancillary ligands L…”
Get full text

Substituent Effect on Conformational Preferences in Ground and Excited States of Selected Schiff Bases: An Insight from Theoretical Calculations by Kukułka, Mercedes, Srebro-Hooper, Monika, Mitoraj, Mariusz P

“…2-Hydroxy aromatic Schiff bases that exhibit ESIPT (excited state intramolecular proton transfer) or TICT (twisted intramolecular charge transfer)…”
Get full text

Ligand-Driven Coordination Sphere-Induced Engineering of Hybride Materials Constructed from PbCl2 and Bis-Pyridyl Organic Linkers for Single-Component Light-Emitting Phosphors by Mahmoudi, Ghodrat, Gurbanov, Atash V, Rodríguez-Hermida, Sabina, Carballo, Rosa, Amini, Mojtaba, Bacchi, Alessia, Mitoraj, Mariusz P, Sagan, Filip, Kukułka, Mercedes, Safin, Damir A

“…We report design and structural characterization of six new coordination polymers fabricated from PbCl2 and a series of closely related bis-pyridyl ligands L I…”
Get full text

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme by Kurczab, Rafał, Mitoraj, Mariusz P, Michalak, Artur, Ziegler, Tom

“…We have analyzed hydrogen bonding in a number of species, containing from two to four hydrogen bonds. The examples were chosen in such a way that they would…”
Get full text

Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations by Mahmoudi, Ghodrat, Babashkina, Maria, Maniukiewicz, Waldemar, Afkhami, Farhad, Nunna, Bharath, Zubkov, Fedor, Ptaszek, Aleksandra, Szczepanik, Dariusz, Mitoraj, Mariusz, Safin, Damir

“…In this work, we report solvent-induced complexation properties of a new N2S2 tetradentate bis-thiosemicarbazone ligand (H2LI), prepared by the condensation of…”
Get full text

Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV by Parafiniuk, Monika, Mitoraj, Mariusz Paweł

“…In the present study the bonding of ammonia–borane (AB) to selected transition-metal-based catalysts was studied on the basis of the charge and energy…”
Get full text

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV) by Mitoraj, Mariusz P., Michalak, Artur

“…In the present study we have characterized the halogen bonding in selected molecules H 3 N–ICF 3 ( 1-NH 3 ), (PH 3 ) 2 C–ICF 3 ( 1-CPH 3 ), C 3 H 7 Br–(IN 2 H…”
Get full text

Ratiometric sensing of lysine through the formation of the pyrene excimer: experimental and computational studies by Lohar, Sisir, Safin, Damir A, Sengupta, Archya, Chattopadhyay, Ansuman, Matalobos, Jesús Sanmartín, Babashkina, Maria G, Robeyns, Koen, Mitoraj, Mariusz P, Kubisiak, Piotr, Garcia, Yann, Das, Debasis

“…Several pyrene based fluorescent probes undergo lysine assisted monomer to excimer conversion in a ratiometric manner. Intracellular lysine is detected using…”
Get more information