TY  - CHAP
AU  - Petrović, Predrag
AU  - Djukic, Jean Pierre
AU  - Hansen, Andreas
AU  - Bannwarth, Christoph
AU  - Grimme, Stefan
PY  - 2016
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/299
AB  - Non-covalent interactions (NCIs) are ubiquitous in nature, and the demonstration of their role in transition metal chemistry remains a vivid domain of research. Indeed, a better understanding of the interplay of NCIs with covalent interactions remains critical as it may create the basis for new conceptual frameworks for the engineering of new functional organometallic complexes. This chapter deals with the challenges of the research in ab initio quantum chemistry particularly in its contribution to the modeling of organometallic systems with their inherent complexity. Including the contribution of NCIs into the analysis of chemical bonds and other bonding relationships is at reach with recently developed methods. Views and analyses of novel methodologies developed to produce a more accurate evaluation of the thermochemistry of reactions involving transition metal complexes in solution are presented. The intramolecular stabilizing role of NCIs is also reviewed for particular cases of bimetallic d-block transition metal complexes that challenge, by their structural features, the empirical Langmuir-Sidgwick 18 electron rule. The treatment of the literature corpus of data is presented in a chronological fashion to outline the changes of practice over the years in the treatment of metal-metal interactions from a deductionist approach based on structural informations produced by static crystal X-ray diffraction analyses toward a comprehensive apprehension of bonding taking into consideration inherent molecular dynamics. Further review of intermolecular stabilizing effects of NCIs in peculiar cases of transition metal-based donor-acceptor complexes and other aggregates of transition metal complexes that display remarkable persistence in solution is presented. © 2016 John Wiley & Sons, Inc.
T2  - Non-covalent Interactions in the Synthesis and Design of New Compounds
T1  - Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes
SP  - 115
EP  - 143
DO  - 10.1002/9781119113874.ch7
ER  - 

@inbook{
author = "Petrović, Predrag and Djukic, Jean Pierre and Hansen, Andreas and Bannwarth, Christoph and Grimme, Stefan",
year = "2016",
abstract = "Non-covalent interactions (NCIs) are ubiquitous in nature, and the demonstration of their role in transition metal chemistry remains a vivid domain of research. Indeed, a better understanding of the interplay of NCIs with covalent interactions remains critical as it may create the basis for new conceptual frameworks for the engineering of new functional organometallic complexes. This chapter deals with the challenges of the research in ab initio quantum chemistry particularly in its contribution to the modeling of organometallic systems with their inherent complexity. Including the contribution of NCIs into the analysis of chemical bonds and other bonding relationships is at reach with recently developed methods. Views and analyses of novel methodologies developed to produce a more accurate evaluation of the thermochemistry of reactions involving transition metal complexes in solution are presented. The intramolecular stabilizing role of NCIs is also reviewed for particular cases of bimetallic d-block transition metal complexes that challenge, by their structural features, the empirical Langmuir-Sidgwick 18 electron rule. The treatment of the literature corpus of data is presented in a chronological fashion to outline the changes of practice over the years in the treatment of metal-metal interactions from a deductionist approach based on structural informations produced by static crystal X-ray diffraction analyses toward a comprehensive apprehension of bonding taking into consideration inherent molecular dynamics. Further review of intermolecular stabilizing effects of NCIs in peculiar cases of transition metal-based donor-acceptor complexes and other aggregates of transition metal complexes that display remarkable persistence in solution is presented. © 2016 John Wiley & Sons, Inc.",
journal = "Non-covalent Interactions in the Synthesis and Design of New Compounds",
booktitle = "Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes",
pages = "115-143",
doi = "10.1002/9781119113874.ch7"
}

Petrović, P., Djukic, J. P., Hansen, A., Bannwarth, C.,& Grimme, S.. (2016). Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes. in Non-covalent Interactions in the Synthesis and Design of New Compounds, 115-143.
https://doi.org/10.1002/9781119113874.ch7

Petrović P, Djukic JP, Hansen A, Bannwarth C, Grimme S. Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes. in Non-covalent Interactions in the Synthesis and Design of New Compounds. 2016;:115-143.
doi:10.1002/9781119113874.ch7 .

Petrović, Predrag, Djukic, Jean Pierre, Hansen, Andreas, Bannwarth, Christoph, Grimme, Stefan, "Non-covalent Stabilization in Transition Metal Coordination and Organometallic Complexes" in Non-covalent Interactions in the Synthesis and Design of New Compounds (2016):115-143,
https://doi.org/10.1002/9781119113874.ch7 . .

TY  - JOUR
AU  - Iali, Wissam
AU  - Petrovic, Predrag V.
AU  - Pfeffer, Michel
AU  - Grimme, Stefan
AU  - Djukic, Jean-Pierre
PY  - 2012
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5372
AB  - A series of iridacycles bearing π-bonded moieties of variable electron-withdrawing capabilities were tested for their ability to promote water oxidation catalysis (WOC) in the presence of high loading in a sacrificial oxidant, under conditions chosen for optimal dioxygen production. This report shows that none of these complexes performs differently than monometallic iridacycles and that the π-bonded moiety does not affect the overall rate of O2 production. Furthermore, it is shown that cucurbituril macrocycles significantly inhibit the production of dioxygen independently of the nature of the Cp*Ir(III)-based catalyst used to perform WOC. Theoretical first-principles based DFT-D3 investigations including a complete treatment of solvation with COSMO and COSMO-RS treatments supported by ITC analyses suggest that concealment of the catalyst by curcurbit[7]uril could occur by non-covalent interaction of the Cp*Ir moiety in the hydrophobic pocket of the cavitand. For other cavitands of smaller inner cavity diameter, inclusion may not be the main mode of inhibition. Assuming the intervention of the putative Ir(IV)–oxyl biradical of a Cp*IrIV(O)(H2O)2 species like suggested by many authors, inhibition of WOC by inclusion would probably result from unfavourable coulombic interactions between water and the inclusion complex.
PB  - Royal Society of Chemistry
T2  - Dalton Transactions
T1  - The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils
VL  - 41
SP  - 12233
DO  - 10.1039/C2DT31363D
ER  - 

@article{
author = "Iali, Wissam and Petrovic, Predrag V. and Pfeffer, Michel and Grimme, Stefan and Djukic, Jean-Pierre",
year = "2012",
abstract = "A series of iridacycles bearing π-bonded moieties of variable electron-withdrawing capabilities were tested for their ability to promote water oxidation catalysis (WOC) in the presence of high loading in a sacrificial oxidant, under conditions chosen for optimal dioxygen production. This report shows that none of these complexes performs differently than monometallic iridacycles and that the π-bonded moiety does not affect the overall rate of O2 production. Furthermore, it is shown that cucurbituril macrocycles significantly inhibit the production of dioxygen independently of the nature of the Cp*Ir(III)-based catalyst used to perform WOC. Theoretical first-principles based DFT-D3 investigations including a complete treatment of solvation with COSMO and COSMO-RS treatments supported by ITC analyses suggest that concealment of the catalyst by curcurbit[7]uril could occur by non-covalent interaction of the Cp*Ir moiety in the hydrophobic pocket of the cavitand. For other cavitands of smaller inner cavity diameter, inclusion may not be the main mode of inhibition. Assuming the intervention of the putative Ir(IV)–oxyl biradical of a Cp*IrIV(O)(H2O)2 species like suggested by many authors, inhibition of WOC by inclusion would probably result from unfavourable coulombic interactions between water and the inclusion complex.",
publisher = "Royal Society of Chemistry",
journal = "Dalton Transactions",
title = "The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils",
volume = "41",
pages = "12233",
doi = "10.1039/C2DT31363D"
}

Iali, W., Petrovic, P. V., Pfeffer, M., Grimme, S.,& Djukic, J.. (2012). The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils. in Dalton Transactions
Royal Society of Chemistry., 41, 12233.
https://doi.org/10.1039/C2DT31363D

Iali W, Petrovic PV, Pfeffer M, Grimme S, Djukic J. The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils. in Dalton Transactions. 2012;41:12233.
doi:10.1039/C2DT31363D .

Iali, Wissam, Petrovic, Predrag V., Pfeffer, Michel, Grimme, Stefan, Djukic, Jean-Pierre, "The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils" in Dalton Transactions, 41 (2012):12233,
https://doi.org/10.1039/C2DT31363D . .