Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published February 12, 2014 | Supplemental Material
Journal Article Open

Experimental and Computational Study of BODIPY Dye-Labeled Cavitand Dynamics

Abstract

Understanding the distance distribution and dynamics between moieties attached to the walls of a resorcin[4]arene cavitand, which is switchable between an expanded kite and a contracted vase form, might enable the use of this molecular system for the study of fundamental distance-dependent interactions. Toward this goal, a combined experimental and molecular dynamics (MD) simulation study on donor/acceptor borondipyrromethene (BODIPY) dye-labeled cavitands present in the vase and kite forms was performed. Direct comparison between anisotropy decays calculated from MD simulations with experimental fluorescence anisotropy data showed excellent agreement, indicating that the simulations provide an accurate representation of the dynamics of the system. Distance distributions between the BODIPY dyes were established by comparing time-resolved Förster resonance energy transfer experiments and MD simulations. Fluorescence intensity decay curves emulated on the basis of the MD trajectories showed good agreement with the experimental data, suggesting that the simulations present an accurate picture of the distance distributions and dynamics in this molecular system and provide an important tool for understanding the behavior of extended molecular systems and designing future applications.

Additional Information

© 2014 American Chemical Society. Received: October 16, 2013. Publication Date (Web): February 3, 2014. This work was supported by grants from the Swiss National Science Foundation (SNF). I.P. acknowledges the receipt of a fellowship from the Fonds der Chemischen Industrie. Research was partly carried out in the Laser Resource Center of the Beckman Institute of the California Institute of Technology and supported by the Arnold and Mabel Beckman Foundation. We thank Prof. Dr. Gunnar Jeschke, Dr. Marc-Olivier Ebert, and Dr. Andreas Vitalis for helpful discussions, Dimitry Kotlyar for help with the Table of Contents artwork, and Dr. Kenno Vanommeslaeghe for providing parametrization of the cavitands via the Paramchem engine.

Attached Files

Supplemental Material - ja4104292_si_001.cif

Supplemental Material - ja4104292_si_002.pdf

Files

ja4104292_si_002.pdf
Files (5.1 MB)
Name Size Download all
md5:bf2919fa97b6d391274c17b7641e1e08
4.9 MB Preview Download
md5:16f4bcb7095962bd822e5f7da7617097
119.4 kB Download

Additional details

Created:
August 19, 2023
Modified:
October 26, 2023