Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2022 Dec 22;12:22140. doi: 10.1038/s41598-022-26690-1

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

PMC Copyright notice

Panel (a): TD-DFT-simulated (B3LYP/aug-cc-pVDZ/PCM(DMSO) at B3LYP + D3/6–311 + + G(d,p)/PCM(DMSO)-optimized structures) UV–Vis spectra for NTBD in its enolic (cis and trans) and keto forms with selected excitation energies and oscillator strengths calculated for cis-enol indicated as ‘stick’ spectra. Panel (b): Isosurfaces (± 0.04 au) of MOs involved in selected electronic transitions of NTBD cis-enol. H / L stands for HOMO/LUMO. Values listed in parentheses are corresponding orbital energies, in eV. For a full set of computed data, see Supplementary Materials.