Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes
Само за регистроване кориснике
2015
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered... as a reliable tool for better understanding of the JT effect.
Кључне речи:
Multimode problem / Jahn-Teller distortion / Corannulene ions / Coronene ions / Intrinsic Distortion PathИзвор:
Chemical Physics, 2015, 460, 64-74Издавач:
- Elsevier
Финансирање / пројекти:
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-MESTD-Basic Research (BR or ON)-172035)
DOI: 10.1016/j.chemphys.2015.05.007
ISSN: 0301-0104
WoS: 000361896800009
Scopus: 2-s2.0-84942506225
Институција/група
IHTMTY - JOUR AU - Anđelković, Ljubica AU - Gruden-Pavlović, Maja AU - Zlatar, Matija PY - 2015 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1671 AB - Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered as a reliable tool for better understanding of the JT effect. PB - Elsevier T2 - Chemical Physics T1 - Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes VL - 460 SP - 64 EP - 74 DO - 10.1016/j.chemphys.2015.05.007 ER -
@article{ author = "Anđelković, Ljubica and Gruden-Pavlović, Maja and Zlatar, Matija", year = "2015", abstract = "Analysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered as a reliable tool for better understanding of the JT effect.", publisher = "Elsevier", journal = "Chemical Physics", title = "Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes", volume = "460", pages = "64-74", doi = "10.1016/j.chemphys.2015.05.007" }
Anđelković, L., Gruden-Pavlović, M.,& Zlatar, M.. (2015). Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes. in Chemical Physics Elsevier., 460, 64-74. https://doi.org/10.1016/j.chemphys.2015.05.007
Anđelković L, Gruden-Pavlović M, Zlatar M. Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes. in Chemical Physics. 2015;460:64-74. doi:10.1016/j.chemphys.2015.05.007 .
Anđelković, Ljubica, Gruden-Pavlović, Maja, Zlatar, Matija, "Density functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenes" in Chemical Physics, 460 (2015):64-74, https://doi.org/10.1016/j.chemphys.2015.05.007 . .