Dihydropyrene/Cyclophanediene Photoswitching Mechanism Revisited with Spin-Flip Time-Dependent Density Functional Theory: Nature of the Photoisomerization Funnel at Stake!

Autor: Elise Lognon, Rudraditya Sarkar, Marie-Catherine Heitz, Martial Boggio-Pasqua

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, 2023, 127 (13), pp.2921-2935. ⟨10.1021/acs.jpca.3c00766⟩

International audience; The complex photoisomerization mechanism of the dihydropyrene (DHP) photochromic system is revisited using spin-flip time-dependent density functional theory (SF-TD-DFT). The photoinduced ring-opening reaction of DHP into its

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::39180ca0fe39104f19d901f59ba616b4
https://doi.org/10.1021/acs.jpca.3c00766

Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

Autor: Rudraditya Sarkar, Marie-Catherine Heitz, Martial Boggio-Pasqua

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2022, 157 (22), pp.224303. ⟨10.1063/5.0125114⟩

International audience; A detailed insight behind the structure of absorption bands of the photochromic couple dimethyldihydropyrene (DHP)/metacyclophanediene (CPD) is studied employing vibronic coupling theory. Two separate model molecular Hamiltoni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b52279329f8da38d3e911779ede5347
https://hal.science/hal-03945316

Synthesis and Electron Accepting Properties of Two Di(benz[

Autor: Bruno, Salgues, Rudraditya, Sarkar, Muhammad Luthfi, Fajri, Yatzil Alejandra, Avalos-Quiroz, Anne-Doriane, Manick, Michel, Giorgi, Nicolas, Vanthuyne, Yannick, Carissan, Christine, Videlot-Ackermann, Jörg, Ackermann, Gabriel, Canard, Jean-Luc, Parrain, Boris, Le Guennic, Denis, Jacquemin, Muriel, Amatore, Laurent, Commeiras, Elena, Zaborova, Frédéric, Fages

Publikováno v: The Journal of organic chemistry. 87(5)

We designed and synthesized a novel di(benz[

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::310dbc78b6c1b2d986ee56cb7c6207e1
https://pubmed.ncbi.nlm.nih.gov/35176857

Rationalization of photo-detachment spectra of the indenyl anion (C9H7−) from the perspective of vibronic coupling theory

Autor: Rudraditya Sarkar, Abhishek Kumar, T. Rajagopala Rao, Shweta Agrawal

Publikováno v: Physical Chemistry Chemical Physics. 21:22359-22376

The nuclear dynamics of the low-lying first four electronic states of the prototypical indenyl radical is investigated based on first principles calculations to rationalize the experimental vibronic structure of the radical. The study is performed fo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::3bdc21f84e037acc8ccb7f94e9d5bff8
https://doi.org/10.1039/c9cp04594e

An unbiased confirmation of the participating isomers of C 2 B 5 − in the formation of its photo-detachment spectra: a theoretical study

Autor: Rudraditya Sarkar, Abhishek Kumar, T. Rajagopala Rao

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (4), pp.3160-3175. ⟨10.1039/d0cp04619a⟩

International audience; The primary goal of the present article is to provide an unbiased structural confirmation of C2B5-, relying on its available experimental photo-detachment spectra. The study is performed from scratch by optimizing the lowest e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3655d824189e4d4fba8bd7549a3b3436
https://hal.archives-ouvertes.fr/hal-03376403