Analysis of the Jahn-Teller effect in organic and inorganic systems
Analiza Jahn-Teller-ovog efekta u organskim i neorganskim sistemima
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The Jahn-Teller (JT) theorem states that a molecule with a degenerate electronic state spontaneously distorts along a non-totally symmetric vibrational coordinates. This removes the degeneracy and lowers the energy. The JT effect was analysed and the JT parameters were
determined for cyclopentadienyl radical (C5H5•), benzene cation (C6H6+), benzene anion (C6H6-),anions and cations of corannulene and coronene (C20H10-, C20H10, C24H12- i C24H12+), anionic magnesium phthalocyanine (MgPc-) and manganese(II) phthalocyanine (MnPc) by the means of Density Functional Theory (DFT) approach. The analysis of the multimode JT problem was performed by the means of the Intrinsic Distortion Path (IDP) model. All the required information, to calculate the vibronic coupling coefficients is contained in the minimum energy lower-symmetry structure. This structure is the real minimum on the potential energy surface,
allowing normal mode analysis in the straightforward manner. With this model, it is poss...ible to
directly separate the contributions of the different normal modes to the JT distortion, their
energy contributions to the JT stabilization energy along a relevant particular path of distortion
and the forces responsible for the distortion, giving further insight into the origin and mechanism
of the vibronic coupling.
Po Jahn-Teller-ovoj (JT) teoremi svi nelinearni molekuli sa degenerisanim elektronskim stanjem
spontano se distorguju duž vibracija koje nisu totalno simetrične, pri čemu dolazi do uklanjanja
degeneracije uz sniženje energije. JT efekat je analiziran i izračunati su JT parametri za ciklopentadienil radikal (C5H5•), benzen katjon (C6H6+) i benzen anjon (C6H6-), anjone i katjone koranulena i koronena (C20H10-, C20H10+, C24H12-i C24H12+), anjonski magnezijum ftalocijanin (MgPc-) i mangan(II) ftalocijanin (MnPc) primenom teorije funkcionala gustine. Izvedena je analiza uticaja većeg broja vibracija odgovornih za distorziju molekula primenom modela Svojstvenog puta distorzije. Sve potrebne informacije pri izračunavanju koeficijenata vibronske sprege sadržane su u strukturi minimalne energije koja predstavlja pravi minimum na površini potencijalne energije, pa je vibraciona analiza jednoznačna. Ovim modelom moguće je direktno odvojiti doprinose različitih vibracija JT distorziji, njihov en...ergetski doprinos JT stabilizacionoj energiji duž puta distorzije i odrediti sile odgovorne za JT distorziju, dajući bolji uvid u poreklo i mehanizam vibronske sprege.
Извор:
Book of Abstracts - 4th Conference of Young Chemists of Serbia, November 5, 2016, Belgrade, 2016, 102-102Издавач:
- Belgrade: Serbian Chemical Society
Институција/група
IHTMTY - CONF AU - Anđelković, Ljubica AU - Zlatar, Matija AU - Gruden, Maja PY - 2016 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5954 AB - The Jahn-Teller (JT) theorem states that a molecule with a degenerate electronic state spontaneously distorts along a non-totally symmetric vibrational coordinates. This removes the degeneracy and lowers the energy. The JT effect was analysed and the JT parameters were determined for cyclopentadienyl radical (C5H5•), benzene cation (C6H6+), benzene anion (C6H6-),anions and cations of corannulene and coronene (C20H10-, C20H10, C24H12- i C24H12+), anionic magnesium phthalocyanine (MgPc-) and manganese(II) phthalocyanine (MnPc) by the means of Density Functional Theory (DFT) approach. The analysis of the multimode JT problem was performed by the means of the Intrinsic Distortion Path (IDP) model. All the required information, to calculate the vibronic coupling coefficients is contained in the minimum energy lower-symmetry structure. This structure is the real minimum on the potential energy surface, allowing normal mode analysis in the straightforward manner. With this model, it is possible to directly separate the contributions of the different normal modes to the JT distortion, their energy contributions to the JT stabilization energy along a relevant particular path of distortion and the forces responsible for the distortion, giving further insight into the origin and mechanism of the vibronic coupling. AB - Po Jahn-Teller-ovoj (JT) teoremi svi nelinearni molekuli sa degenerisanim elektronskim stanjem spontano se distorguju duž vibracija koje nisu totalno simetrične, pri čemu dolazi do uklanjanja degeneracije uz sniženje energije. JT efekat je analiziran i izračunati su JT parametri za ciklopentadienil radikal (C5H5•), benzen katjon (C6H6+) i benzen anjon (C6H6-), anjone i katjone koranulena i koronena (C20H10-, C20H10+, C24H12-i C24H12+), anjonski magnezijum ftalocijanin (MgPc-) i mangan(II) ftalocijanin (MnPc) primenom teorije funkcionala gustine. Izvedena je analiza uticaja većeg broja vibracija odgovornih za distorziju molekula primenom modela Svojstvenog puta distorzije. Sve potrebne informacije pri izračunavanju koeficijenata vibronske sprege sadržane su u strukturi minimalne energije koja predstavlja pravi minimum na površini potencijalne energije, pa je vibraciona analiza jednoznačna. Ovim modelom moguće je direktno odvojiti doprinose različitih vibracija JT distorziji, njihov energetski doprinos JT stabilizacionoj energiji duž puta distorzije i odrediti sile odgovorne za JT distorziju, dajući bolji uvid u poreklo i mehanizam vibronske sprege. PB - Belgrade: Serbian Chemical Society C3 - Book of Abstracts - 4th Conference of Young Chemists of Serbia, November 5, 2016, Belgrade T1 - Analysis of the Jahn-Teller effect in organic and inorganic systems T1 - Analiza Jahn-Teller-ovog efekta u organskim i neorganskim sistemima SP - 102 EP - 102 UR - https://hdl.handle.net/21.15107/rcub_cer_5954 ER -
@conference{ author = "Anđelković, Ljubica and Zlatar, Matija and Gruden, Maja", year = "2016", abstract = "The Jahn-Teller (JT) theorem states that a molecule with a degenerate electronic state spontaneously distorts along a non-totally symmetric vibrational coordinates. This removes the degeneracy and lowers the energy. The JT effect was analysed and the JT parameters were determined for cyclopentadienyl radical (C5H5•), benzene cation (C6H6+), benzene anion (C6H6-),anions and cations of corannulene and coronene (C20H10-, C20H10, C24H12- i C24H12+), anionic magnesium phthalocyanine (MgPc-) and manganese(II) phthalocyanine (MnPc) by the means of Density Functional Theory (DFT) approach. The analysis of the multimode JT problem was performed by the means of the Intrinsic Distortion Path (IDP) model. All the required information, to calculate the vibronic coupling coefficients is contained in the minimum energy lower-symmetry structure. This structure is the real minimum on the potential energy surface, allowing normal mode analysis in the straightforward manner. With this model, it is possible to directly separate the contributions of the different normal modes to the JT distortion, their energy contributions to the JT stabilization energy along a relevant particular path of distortion and the forces responsible for the distortion, giving further insight into the origin and mechanism of the vibronic coupling., Po Jahn-Teller-ovoj (JT) teoremi svi nelinearni molekuli sa degenerisanim elektronskim stanjem spontano se distorguju duž vibracija koje nisu totalno simetrične, pri čemu dolazi do uklanjanja degeneracije uz sniženje energije. JT efekat je analiziran i izračunati su JT parametri za ciklopentadienil radikal (C5H5•), benzen katjon (C6H6+) i benzen anjon (C6H6-), anjone i katjone koranulena i koronena (C20H10-, C20H10+, C24H12-i C24H12+), anjonski magnezijum ftalocijanin (MgPc-) i mangan(II) ftalocijanin (MnPc) primenom teorije funkcionala gustine. Izvedena je analiza uticaja većeg broja vibracija odgovornih za distorziju molekula primenom modela Svojstvenog puta distorzije. Sve potrebne informacije pri izračunavanju koeficijenata vibronske sprege sadržane su u strukturi minimalne energije koja predstavlja pravi minimum na površini potencijalne energije, pa je vibraciona analiza jednoznačna. Ovim modelom moguće je direktno odvojiti doprinose različitih vibracija JT distorziji, njihov energetski doprinos JT stabilizacionoj energiji duž puta distorzije i odrediti sile odgovorne za JT distorziju, dajući bolji uvid u poreklo i mehanizam vibronske sprege.", publisher = "Belgrade: Serbian Chemical Society", journal = "Book of Abstracts - 4th Conference of Young Chemists of Serbia, November 5, 2016, Belgrade", title = "Analysis of the Jahn-Teller effect in organic and inorganic systems, Analiza Jahn-Teller-ovog efekta u organskim i neorganskim sistemima", pages = "102-102", url = "https://hdl.handle.net/21.15107/rcub_cer_5954" }
Anđelković, L., Zlatar, M.,& Gruden, M.. (2016). Analysis of the Jahn-Teller effect in organic and inorganic systems. in Book of Abstracts - 4th Conference of Young Chemists of Serbia, November 5, 2016, Belgrade Belgrade: Serbian Chemical Society., 102-102. https://hdl.handle.net/21.15107/rcub_cer_5954
Anđelković L, Zlatar M, Gruden M. Analysis of the Jahn-Teller effect in organic and inorganic systems. in Book of Abstracts - 4th Conference of Young Chemists of Serbia, November 5, 2016, Belgrade. 2016;:102-102. https://hdl.handle.net/21.15107/rcub_cer_5954 .
Anđelković, Ljubica, Zlatar, Matija, Gruden, Maja, "Analysis of the Jahn-Teller effect in organic and inorganic systems" in Book of Abstracts - 4th Conference of Young Chemists of Serbia, November 5, 2016, Belgrade (2016):102-102, https://hdl.handle.net/21.15107/rcub_cer_5954 .