PUBLICATIONS

2015

I. Vránová, M. Alonso, R. Lo, R. Sedlák, R. Jambor, A. Růžička, F. De Proft, P. Hobza, L. Dostál, From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study, Chem. Eur. J. 2015, 21, 16917-16928. doi:10.1002/chem.201502724

J. Vrána, R. Jambor, A. Růžička, M. Alonso, F. De Proft, A. Lyčka, L. Dostál, Reactivity of bis(organoamino)phosphanes with magnesium(ii) compounds, Dalton Trans. 2015, 44, 4533-4545. doi:10.1039/C4DT03929G

D. E. P. Vanpoucke, J. Oláh, F. De Proft, V. Van Speybroeck, G. Roos, Convergence of Atomic Charges with the Size of the Enzymatic Environment, J. Chem. Inf. Model. 2015, 55, 564-571. doi:10.1021/ci5006417

T. Stuyver, S. Fias, F. De Proft, P. Geerlings, Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach, J. Phys. Chem. C 2015, 119, 26390-26400. doi:10.1021/acs.jpcc.5b10395

T. Stuyver, S. Fias, F. De Proft, P. Geerlings, The relation between delocalization, long bond order structure count and transmission: An application to molecular wires, Chem. Phys. Lett. 2015, 630, 51-56. doi:10.1016/j.cplett.2015.04.043

T. Stuyver, S. Fias, F. De Proft, P. W. Fowler, P. Geerlings, Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities, J. Chem. Phys. 2015, 142, 094103-094103. doi:10.1063/1.4913415

G. Skara, B. Pinter, J. Top, P. Geerlings, F. De Proft, F. De Vleeschouwer, Conceptual Quantum Chemical Analysis of Bonding and Noncovalent Interactions in the Formation of Frustrated Lewis Pairs, Chem. Eur. J. 2015, 21, 5510-5519. doi:10.1002/chem.201405891

G. Skara, B. Pinter, P. Geerlings, F. De Proft, Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands, Chem. Sci. 2015, 6, 4109-4117. doi:10.1039/C5SC01140J

B. Pinter, K. T. Smith, M. Kamitani, E. M. Zolnhofer, B. L. Tran, S. Fortier, M. Pink, G. Wu, B. C. Manor, K. Meyer, M.-H. Baik, D. J. Mindiola, Cyclo-P3 Complexes of Vanadium: Redox Properties and Origin of the 31P NMR Chemical Shift, J. Am. Chem. Soc. 2015, 137, 15247-15261. doi:10.1021/jacs.5b10074

K. Kushwaha, B. Pinter, S. A. Shehzadi, C. C. Malakar, C. M. L. Vande Velde, F. De Proft, K. Abbaspour Tehrani, Metal-Free Synthesis of Chlorinated β-Amino Ketonesviaan Unexpected Reaction of Imines with Arylacetylenes in 1,1,1,3,3,3-Hexafluoro-2-propanol, Adv. Synth. Catal. 2015, 358, 41-49. doi:10.1002/adsc.201500519

Y. Geboes, F. De Proft, W. A. Herrebout, Expanding Lone Pair···π Interactions to Nonaromatic Systems and Nitrogen Bases: Complexes of C2F3X (X = F, Cl, Br, I) and TMA-d 9, J. Phys. Chem. A 2015, 119, 5597-5606. doi:10.1021/acs.jpca.5b02283

J. Furtado, F. De Proft, P. Geerlings, The Noble Gases: How Their Electronegativity and Hardness Determines Their Chemistry, J. Phys. Chem. A 2015, 119, 1339-1346. doi:10.1021/jp5098876

F. De Proft, V. Forquet, B. Ourri, H. Chermette, P. Geerlings, C. Morell, Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory, Phys. Chem. Chem. Phys. 2015, 17, 9359-9368. doi:10.1039/C4CP05454G

T. Chlupatý, J. Turek, F. De Proft, Z. Růžičková, A. Růžička, Addition of in situ reduced amidinato-methylaluminium chloride to acetylenes, Dalton Trans. 2015, 44, 17462-17466. doi:10.1039/C5DT03128A

T. Chlupatý, Z. Růžičková, M. Horáček, M. Alonso, F. De Proft, H. Kampová, J. Brus, A. Růžička, Oxidative Additions of Homoleptic Tin(II) Amidinate, Organometallics 2015, 34, 606-615. doi:10.1021/om501074m

Z. Boisdenghien, S. Fias, F. Da Pieve, F. De Proft, P. Geerlings, The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory, Mol. Phys. 2015, 113, 1890-1898. doi:10.1080/00268976.2015.1021110

M. Alonso, B. Pinter, T. Woller, P. Geerlings, F. De Proft, Scrutinizing ion-π and ion-σ interactions using the noncovalent index and energy decomposition analysis, Comput. Theor. Chem. 2015, 1053, 150-164. doi:10.1016/j.comptc.2014.09.033

M. Alonso, B. Pinter, P. Geerlings, F. De Proft, Metalated Hexaphyrins: From Understanding to Rational Design, Chem. Eur. J. 2015, 21, 17525-17525. doi:10.1002/chem.201504169