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National Institute of Allergy and Infectious Disease
NIH 3D
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NIH3D

Bistetracene1

Generated by NIH 3D workflows using data provided by
ndamrauer
Created:
8/26/15
Submitted:
3/6/23
Published:
3/6/23
ball and stick, print caution
A BT1 geometry_0-bas-color-print_NIH3DAtoms shown as ball-and-stick with standard colors. 3D printable, with caution, using certain 3D printers.

Select an image below to view

ball and stick, print cautionsticks, not intended for 3D printingsticks, not intended for 3D printingsticks, print cautionspace-filled, print cautionspace-filled, print cautionball and stick, print cautionsticks, print caution
3DPX-001831

Licensing:

Public Domain
How to cite this NIH 3D entry
19
1
Version 2

Category

Small Molecules
Small Molecules
Description

a covalent bistetracene dimer for exploration of singlet fission. see discussion in:

Alguire, E. C.; Subotnik, J. E.; Damrauer, N. H. Exploring Non-Condon Effects in a Covalent Tetracene Dimer: How Important are Vibrations in Determining the Electronic Coupling for Singlet Fission? The Journal of Physical Chemistry A. 119, 299-311 (2014). dx.doi.org/10.1021/jp510777c

Vallet, P. J.; Snyder, J. L.; Damrauer, N. H. Tunable Electronic Coupling and Driving Force in Structurally Well- Defined Tetracene Dimers for Molecular Singlet Fission: A Computational Exploration Using Density Functional Theory. The Journal of Physical Chemistry A.  117, 10824–10838 (2013). dx.doi.org/10.1021/jp407426q 

 

 

Source Data Details