Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials
Authors
Zarić, Snežana D.
Malenov, Dušan P.

Veljković, Ivana S.

Ninković, Dragan

Veljković, Dušan Ž.

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Design of new classes of high energetic materials (HEM) with lower sensitivity towards
detonation is the ultimate goal of numerous experimental and theoretical studies.[1] One
of the most important properties that define the impact sensitivity of HEM molecules is
the value of molecular electrostatic potential (MEP) above the central regions of molecular
surface. Positive values of MEP are strongly related to high sensitivity of HEM molecules
towards detonation.[2] In our previous work, we showed that it is possible to modify MEP
of chelate complexes by careful selection of ligands and metal atoms.[3] In this work, we
calculated MEPs for series of metallocene molecules and analysed results in the context
of their possible detonation properties.
Calculations performed at B3LYP/def2TZVP level showed that negative values of MEP above
the center of the cyclopentadienyl ligand of ferrocene (-16.55 kcal/mol) were changed to
positive values (7.11 kcal/mol) upon the additi...on of NO2 substituent to cyclopentadienyl
ligand. Results of DFT calculations also showed that changing of transition metal atom
in metallocene molecule could be used for fine-tuning of electrostatic potential values
above the central region of cyclopentadienyl ligands.
Source:
XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021, 2021, 164-164Funding / projects:
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - CONF AU - Zarić, Snežana D. AU - Malenov, Dušan P. AU - Veljković, Ivana S. AU - Ninković, Dragan AU - Veljković, Dušan Ž. PY - 2021 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5355 AB - Design of new classes of high energetic materials (HEM) with lower sensitivity towards detonation is the ultimate goal of numerous experimental and theoretical studies.[1] One of the most important properties that define the impact sensitivity of HEM molecules is the value of molecular electrostatic potential (MEP) above the central regions of molecular surface. Positive values of MEP are strongly related to high sensitivity of HEM molecules towards detonation.[2] In our previous work, we showed that it is possible to modify MEP of chelate complexes by careful selection of ligands and metal atoms.[3] In this work, we calculated MEPs for series of metallocene molecules and analysed results in the context of their possible detonation properties. Calculations performed at B3LYP/def2TZVP level showed that negative values of MEP above the center of the cyclopentadienyl ligand of ferrocene (-16.55 kcal/mol) were changed to positive values (7.11 kcal/mol) upon the addition of NO2 substituent to cyclopentadienyl ligand. Results of DFT calculations also showed that changing of transition metal atom in metallocene molecule could be used for fine-tuning of electrostatic potential values above the central region of cyclopentadienyl ligands. C3 - XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021 T1 - Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials SP - 164 EP - 164 UR - https://hdl.handle.net/21.15107/rcub_cherry_5355 ER -
@conference{ author = "Zarić, Snežana D. and Malenov, Dušan P. and Veljković, Ivana S. and Ninković, Dragan and Veljković, Dušan Ž.", year = "2021", abstract = "Design of new classes of high energetic materials (HEM) with lower sensitivity towards detonation is the ultimate goal of numerous experimental and theoretical studies.[1] One of the most important properties that define the impact sensitivity of HEM molecules is the value of molecular electrostatic potential (MEP) above the central regions of molecular surface. Positive values of MEP are strongly related to high sensitivity of HEM molecules towards detonation.[2] In our previous work, we showed that it is possible to modify MEP of chelate complexes by careful selection of ligands and metal atoms.[3] In this work, we calculated MEPs for series of metallocene molecules and analysed results in the context of their possible detonation properties. Calculations performed at B3LYP/def2TZVP level showed that negative values of MEP above the center of the cyclopentadienyl ligand of ferrocene (-16.55 kcal/mol) were changed to positive values (7.11 kcal/mol) upon the addition of NO2 substituent to cyclopentadienyl ligand. Results of DFT calculations also showed that changing of transition metal atom in metallocene molecule could be used for fine-tuning of electrostatic potential values above the central region of cyclopentadienyl ligands.", journal = "XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021", title = "Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials", pages = "164-164", url = "https://hdl.handle.net/21.15107/rcub_cherry_5355" }
Zarić, S. D., Malenov, D. P., Veljković, I. S., Ninković, D.,& Veljković, D. Ž.. (2021). Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials. in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021, 164-164. https://hdl.handle.net/21.15107/rcub_cherry_5355
Zarić SD, Malenov DP, Veljković IS, Ninković D, Veljković DŽ. Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials. in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021. 2021;:164-164. https://hdl.handle.net/21.15107/rcub_cherry_5355 .
Zarić, Snežana D., Malenov, Dušan P., Veljković, Ivana S., Ninković, Dragan, Veljković, Dušan Ž., "Modification of electrostatic potentials of organometallic compounds as a tool in a design of new class of high energetic materials" in XXIV Conference on Organometallic Chemistry (EuCOMC XXIV Conference), Madrid, Spain, September 1-3, 2021 (2021):164-164, https://hdl.handle.net/21.15107/rcub_cherry_5355 .