Quantitatively Adequate Calculations of the H-Chelate Ring Distortion upon the S0 → S1(ππ*) Excitation in Internally H-Bonded o-Anthranilic Acid: CC2 Coupled-Cluster versus TDDFT-Reference-Cited by-同舟云学术

Quantitatively Adequate Calculations of the H-Chelate Ring Distortion upon the S0 → S1(ππ*) Excitation in Internally H-Bonded o-Anthranilic Acid: CC2 Coupled-Cluster versus TDDFT

Published:2018-07-02 Issue:30 Volume:122 Page:6243-6255
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Kolek Przemysław¹^ORCID,Andrzejak Marcin²,Hakalla Rafał¹,Szajna Wojciech¹

Affiliation:

1. Department of Experimental Physics, Faculty of Mathematics and Natural Sciences, University of Rzeszów, 1 Pigonia Street, PL-35-310 Rzeszów, Poland

2. K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Krakόw, 30-060, Poland

Funder

European Regional Development Fund

Rzeczpospolita Polska

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b04973

Reference42 articles.

1. Ab initio potential-energy functions for excited state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone