Please use this identifier to cite or link to this item:
|Title:||Photophysical properties of charge transfer pairs encapsulated inside macrocycle cage: A density functional theory study|
Pati, Swapan Kumar
Atomic, Molecular & Chemical Physics
Acceptor Conjugated Polymers
|Publisher:||Elsevier Science Bv|
|Citation:||Chemical Physics Letters|
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 (cucurbituril) 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.|
|Appears in Collections:||Research Articles (Swapan Kumar Pati)|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.