| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394329 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠The structural analysis of BPDTT molecule for various EFs made large twist at L-end. ⺠The field altered the molecular charge density distribution. ⺠The applied EFs abruptly increases the dipole moment from 1.41 to 59.1 D. ⺠The HOMO-LUMO gap of the molecule significantly reduced for higher EFs. ⺠The I-V characteristic of the molecule is symmetric for both direction of EFs.
Keywords
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![Electrical characteristics of Au substituted 2,6-Bis-phenylethynyl-dithieno[3,2-b;2â²,3â²-d]thiophene (BPDTT) molecule against external electric fields: A quantum chemical and charge density study](/preview/png/5394329.png "First Page Preview: Electrical characteristics of Au substituted 2,6-Bis-phenylethynyl-dithieno[3,2-b;2â²,3â²-d]thiophene (BPDTT) molecule against external electric fields: A quantum chemical and charge density study")
Authors
M. Jothi, P. Kumaradhas,