A study of the molecular interactions of hemoglobin with diverse classes of therapeutic agents

Authors: Zagrean-Tuza, Cezara, Igescu, Ilinca, Lupan, Alexandru, Silaghi-Dumitrescu, Radu

Source: In Inorganica Chimica Acta 1 July 2024 567

A theoretical study of the effect of phosphorus and nitrogen heteroatoms on pentahapto coordination of diazaphospholyl ligands in binuclear ruthenium and iron carbonyl derivatives

Authors: Dănescu, Theodor, Lupan, Alexandru, Silaghi-Dumitrescu, Radu, King, R. Bruce

Source: In Journal of Organometallic Chemistry 15 January 2024 1004

Polyhedral Ferraboranes with Iron Carbonyl Vertices: Carbonyl Migration Process in the Iron Tetracarbonyl Derivatives

Authors: Attia, Amr A. A., Lupan, Alexandru, King, R. Bruce

Source: Journal of physical chemistry.A.Molecules, spectroscopy, kinetics, environment, & general theory. 127(28):5887-5898

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Aromaticity in P8 allotropes and (CH)8 analogues: significance of their 40 valence electrons?Electronic supplementary information (ESI) available: Table S1: Initial 8-vertex starting structures. Table S2: Distance matrices and energy rankings for the lowest energy P8 structures. Table S3: Distance matrices and energy rankings for the lowest energy C8H8 structures. Table S4. Orbital energies and HOMO–LUMO gaps for the lowest lying structures. Table S5: QTAIM analysis for the lowest-lying P8 structures. Table S6. Calculated molar magnetic susceptibility in cgs ppm units (10−6 cm3 mol−1) for the lowest-lying P8 and C8H8 structures. Fig. S1. Correlation between the calculated χM and relative energy (kcal mol−1) for the lowest-lying P8 and C8H8 structures. A separate concatenated.xyz file for the optimized structures. See DOI: https://doi.org/10.1039/d3cp00147d

Authors: Attia, Amr A.A., Muñoz-Castro, Alvaro, Lupan, Alexandru, King, R. Bruce

Source: Physical chemistry chemical physics. 25(13):9364-9372

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Effect of the coordination environment on the ability of iron to bind/activate N2: A theoretical study with relevance to the nitrogenase mechanism

Authors: Doukeh, Rami, Crăciun, Daniela, Lupan, Alexandru, Brânzanic, Adrian M.V., Silaghi-Dumitrescu, Radu

Source: In Polyhedron 1 October 2023 243

Low-energy high-spin binuclear hexamethylbenzene manganese carbonyl structures with partially bonded benzene rings

Authors: Arpenti, Mihail, Lupan, Alexandru, King, R. Bruce

Source: In Journal of Organometallic Chemistry 15 September 2023 997

Versatility of thiourea dioxide as redox agent in globins: Case study with myoglobin

Authors: Rudenco, Oleg, Lehene, Maria, Lupan, Alexandru, Zagrean-Tuza, Cezara, Stoean, Bianca, Gaina-Gardiuta, Artiom, Ulici, Adelina Maria, Silaghi-Dumitrescu, Radu

Source: In Inorganica Chimica Acta 1 June 2023 551

Combining a weak-field rigid chelating bidentate dicarbene ligand with a strong-field carbonyl ligand in binuclear cyclopentadienyliron carbonyl derivatives

Authors: Bălăiu, Cosmin, Lupan, Alexandru, Bruce King, R.

Source: In Polyhedron 1 June 2022 219

Binuclear ethylenedithiolate iron carbonyls: A density functional theory study

Authors: Radu, Luana-Flavia, Attia, Amr A.A., Silaghi-Dumitrescu, Radu, Lupan, Alexandru, Bruce King, R.

Source: In Inorganica Chimica Acta 1 May 2021 519

The Sound of Chemistry: Translating Infrared Wavenumbers into Musical Notes

Authors: Garrido, Neil, Pitto-Barry, Anaïs (ORCID 0000-0001-5100-0922), Soldevila-Barreda, Joan J., Lupan, Alexandru, Comerford Boyes, Louise, Martin, William H. C., Barry, Nicolas P. E. (ORCID 0000-0002-0388-6295)

Source: Journal of Chemical Education. Mar 2020 97(3):703-709.

Peer Reviewed: Y

Page Count: 7

Descriptors: Chemistry, Spectroscopy, Science Instruction, Acoustics, Music, Molecular Structure, Secondary School Science, High School Students, Scientific Concepts

Iron carbonyl complexes of a rigid chelating dicarbene: A density functional theory study

Authors: Bălăiu, Cosmin, Attia, Amr A.A., Lupan, Alexandru, Bruce King, R.

Source: In Inorganica Chimica Acta 1 January 2021 514

Cyclopentadienylmetal group 6 metal carbonyl derivatives with 2-propanoneoximato and related ligandsElectronic supplementary information (ESI) available: Table S1: Distance table for the lowest-lying (Me2CNO)Cr(CO)nCp structures; Table S2: Distance table for the lowest-lying (Me2CNO)Mo(CO)nCp structures; Table S3: Distance table for the lowest-lying (Me2CNO)W(CO)nCp structures; Table S4: Distance table for the lowest-lying (Me2CNO)Cr(CO)2Cp structures; Table S5: Distance table for the lowest-lying (Me2CNO)Mo(CO)2Cp structures; Table S6: Distance table for the lowest-lying (Me2CNO)W(CO)2Cp structures; Table S7: Distance table for the lowest-lying (Me2CNO)Cr(CO)3Cp structures; Table S8: Distance table for the lowest-lying (Me2CNO)Mo(CO)3Cp structures; Table S9: Distance table for the lowest-lying (Me2CNO)W(CO)nCp structures; Table S10: Orbital energies and HOMO/LUMO gaps for (Me2CNO)M(CO)nCp systems; complete Gaussian reference (ref. 11). A separate xyz file containing the coordinates of the optimized structures. See DOI: 10.1039/d1nj04379j

Authors: Dănescu, Theodor M., Silaghi-Dumitrescu, Radu, Lupan, Alexandru, King, R. Bruce

Source: New journal of chemistry. 45(45):21092-21099

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Beyond the Wade-Mingos Rules: Deviations from Sphericality in Metallaborane Structures

Authors: Lupan, Alexandru, Attia, Amr A. A., Jákó, Szabolcs, Kun, Attila-Zsolt, King, R. Bruce

Source: Structure and bonding. 187:139-162

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Peroxo-transition metal systems: examples of redox isomerism in palladium structures

Authors: Suciu, Ioana-Alexandra, Lupan, Alexandru, Silaghi-Dumitrescu, Radu

Source: Revue roumaine de chimie. 66(10/11):819-828

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Binuclear methylphosphinidine complexes of cyclopentadienylruthenium carbonyls: effects of the higher ligand field strength of ruthenium derivatives relative to iron derivatives.

Authors: Rudenco, Oleg¹, Lupan, Alexandru¹ alexandru.lupan@ubbcluj.ro, Silaghi-Dumitrescu, Radu¹, King, R. Bruce² rbking@chem.uga.edu

Source: Dalton Transactions: An International Journal of Inorganic Chemistry. 11/21/2024, Vol. 53 Issue 43, p17654-17663. 10p.

Subject Terms: *LIGAND field theory, *METAL-metal bonds, *DOUBLE bonds, *RUTHENIUM, *RUTHENIUM compounds, *ELECTRON donors

Novel non-spherical deltahedra in tetramolybdaborane structures: Generation of low-energy structures by capping Mo4B4 cubes

Authors: A. A. Attia, Amr, Lupan, Alexandru, Bruce King, R.

Source: In Polyhedron 1 September 2020 187

Synthesis, Characterisation, and in vitro Cytotoxic Activity of Dithiocarbamato Glycoconjugate Half‐Sandwich Ruthenium and Osmium Complexes

Authors: Soldevila‐Barreda, Joan J., Pettenuzzo, Andrea, Azmanova, Maria, Rafols, Laia, Attia, Amr A. A., Lupan, Alexandru, Ronconi, Luca, Barry, Nicolas P. E., Pitto‐Barry, Anaïs

Source: Helvetica chimica acta. 106(8)

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Design, synthesis and structure of novel dendritic G-2 melamines comprising piperidine motifs as key linkers and 4-(n-octyloxy)aniline as a peripheral unit

Authors: Sacalis, Carmen, Morar, Cristina, Lameiras, Pedro, Lupan, Alexandru, Silaghi-Dumitrescu, Radu, Bende, Attila, Katona, Gabriel, Porumb, Dan, Harakat, Dominique, Gál, Emese, Darabantu, Mircea

Source: In Tetrahedron 30 August 2019 75(35)

Polyhedral Dicobaltadithiaboranes and Dicobaltdiselenaboranes as Examples of Bimetallic Nido Structures without Bridging Hydrogens.

Authors: Attia, Amr A. A.¹ (AUTHOR) amr.attia@ubbcluj.ro, Lupan, Alexandru¹ (AUTHOR) alexandru.lupan@ubbcluj.ro, King, Robert Bruce² (AUTHOR) alexandru.lupan@ubbcluj.ro

Source: Molecules. Apr2023, Vol. 28 Issue 7, p2988. 17p.

Subject Terms: *DENSITY functional theory, *HYDROGEN, *CHALCOGENS

Isocloso versus closo deltahedra in slightly hypoelectronic supraicosahedral 14-vertex dimetallaboranes with 28 skeletal electrons: relationship to icosahedral dimetallaboranesElectronic supplementary information (ESI) available: Table S1. Initial polyhedral structures. Table S2. Distance table for the lowest-energy Cp2Ru2C2B10H12 structures. Table S3. Distance table for the lowest-energy Cp*2Ru2C2B10H12 structures. Table S4. Distance table for the lowest-energy Cp2Os2C2B10H12 structures. Table S5. Distance table for the lowest-energy Cp2Rh2B12H12 structures. Table S6. Distance table for the lowest-energy Cp2Ir2B12H12 structures. Table S7. Orbital energies and HOMO/LUMO gaps; complete Gaussian reference (ref. 25). A concatenated xyz file containing the geometries of the optimized lowest-energy structures. See DOI: 10.1039/d0nj03572f

Authors: Jákó, Szabolcs, Lupan, Alexandru, Kun, Attila-Zsolt, King, R. Bruce

Source: New journal of chemistry. 44(39):16977-16984

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