Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/2056
Title: Photophysical properties of charge transfer pairs encapsulated inside macrocycle cage: A density functional theory study
Authors: Bandyopadhyay, Arkamita
Pati, Swapan Kumar
Keywords: Physical Chemistry
Atomic, Molecular & Chemical Physics
Acceptor Conjugated Polymers
Field-Effect Transistors
Organic Solar-Cells
Supramolecular Polymerization
Transfer Nanostructures
Performance
Complexes
Thermochemistry
Framework
Thiophene
Issue Date: 2015
Publisher: Elsevier Science Bv
Citation: Chemical Physics Letters
624
Bandyopadhyay, A.; Pati, S. K., Photophysical properties of charge transfer pairs encapsulated inside macrocycle cage: A density functional theory study. Chemical Physics Letters 2015, 624, 64-68.
Abstract: Density functional theory calculations have been performed on three charge transfer donor-acceptor (D-A) molecular pairs, i.e. naphthalene-diamine (Naph) and tetrathiafulvalene (TTF) molecules as electron donors and benzene-diimide (Diimide) and tetracyanoquinodimethane (TCNQ) as electron acceptors. Structural, charge transfer and optical properties of the systems have been studied. The D-A pairs then has been considered inside a macrocycle (cucurbit[8]uril) cavity and Naph-Diimide and TTF-Diimide pairs have been shown to exhibit changes in their structures and orientations, TTF-TCNQ pair does not show any significant structural change. Our work suggests that these changes in structures or orientations are result of electronic repulsion between the keto group oxygen atoms and it can lead to tuning of charge transfer and optical properties of the systems. (C) 2015 Elsevier B.V. All rights reserved.
Description: Restricted access
URI: http://hdl.handle.net/10572/2056
ISSN: 0009-2614
Appears in Collections:Research Articles (Swapan Kumar Pati)

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