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@ARTICLE{Basuroy:481739,
      author       = {Basuroy, Krishnayan and Velazquez Garcia, Jose and
                      Storozhuk, Darina and Henning, Robert and Gosztola, David
                      and Thekku Veedu, Sreevidya and Techert, Simone},
      title        = {{A}xial vs equatorial: {C}apturing the intramolecular
                      charge transfer state geometry in conformational polymorphic
                      crystals of a donor–bridge–acceptor dyad in
                      nanosecond-time-scale},
      journal      = {The journal of chemical physics},
      volume       = {158},
      number       = {5},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {PUBDB-2022-04558},
      pages        = {054304},
      year         = {2023},
      abstract     = {Two conformational polymorphs of a
                      donor–bridge–acceptor (D-B-A) dyad,
                      p-(CH$_3$)$_2$N-C$_6$H$_4$-(CH$_2$)$_2$-($_1$-pyrenyl)/PyCHDMA,
                      were studied, where the electron donor (D) moiety
                      p-(CH$_3$)$_2$N-C$_6$H$_4$/DMA is connected through a
                      bridging group (B), –CH$_2$–CH$_2$–, to the electron
                      acceptor (A) moiety pyrene. Though molecular dyads like
                      PyCHDMA have the potential to change solar energy into
                      electrical current through the process of photoinduced
                      intramolecular charge transfer (ICT), the major challenge is
                      the real-time investigation of the photoinduced ICT process
                      in crystals, necessary to design solid-state optoelectronic
                      materials. The time-correlated single photon counting
                      (TCSPC) measurements with the single crystals showed that
                      the ICT state lifetime of the thermodynamic form, PyCHDMA1
                      (pyrene and DMA: axial), is ∼3 ns, whereas, for the
                      kinetic form, PyCHDMA20 (pyrene and DMA: equatorial), it is
                      ∼7 ns, while photoexcited with 375 nm radiation. The
                      polymorphic crystals were photo-excited and subsequently
                      probed with a pink Laue x-ray beam in time-resolved x-ray
                      diffraction (TRXRD) measurements. The TRXRD results suggest
                      that in the ICT state, due to electron transfer from the
                      tertiary N-atom in DMA moiety to the bridging group and
                      pyrene moiety, a decreased repulsion between the lone-pair
                      and the bond-pair at N-atom induces planarity in the
                      C–N–(CH$_3$)$_2$ moiety, in both polymorphs. The Natural
                      Bond Orbital calculations and partial atomic charge analysis
                      by Hirshfeld partitioning also corroborated the same.
                      Although the interfragment charge transfer (IFCT) analysis
                      using the TDDFT results showed that for the charge transfer
                      excitation in both conformers, the electrons were
                      transferred from the DMA moiety to mostly the pyrene moiety,
                      the bridging group has little role to play in that.},
      cin          = {FS-SCS},
      ddc          = {530},
      cid          = {I:(DE-H253)FS-SCS-20131031},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633) / 6G3 - PETRA III (DESY) (POF4-6G3)
                      / SFB 1073 C02 - In-situ hochauflösende Untersuchung des
                      aktiven Zustands bei der (photo-) elektrochemischen
                      Wasserspaltung (C02) (240172646) / SFB 1073 B06 -
                      Echtzeituntersuchungen der optischen Anregung in
                      oligonuklearen Metallkomplexen mit schaltbaren Spin- und
                      Ladungszuständen (B06) (240171831)},
      pid          = {G:(DE-HGF)POF4-633 / G:(DE-HGF)POF4-6G3 /
                      G:(GEPRIS)240172646 / G:(GEPRIS)240171831},
      experiment   = {EXP:(DE-H253)P-P11-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36754826},
      UT           = {WOS:000932399200007},
      doi          = {10.1063/5.0134792},
      url          = {https://bib-pubdb1.desy.de/record/481739},
}