Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study-Reference-Cited by-同舟云学术

Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study

Published:2016-04-15 Issue:5 Volume:12 Page:2366-2372
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Shirai Soichi¹,Kurashige Yuki²³,Yanai Takeshi²

Affiliation:

1. Toyota Central R&D Laboratories, Inc., Nagakute, Aichi 480-1192, Japan

2. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Aichi 444-8585, Japan

3. Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan

Funder

Ministry of Education, Culture, Sports, Science, and Technology

Japan Science and Technology Agency

Morino Foundation for Molecular Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00210

Reference49 articles.

1. Evidence for the Photo-Association of Aromatic Hydrocarbons in Fluid Media

2. Excimers

3. Excimer Formation in van der Waals Dimers and Clusters of Aromatic Molecules

4. Closely Stacked Oligo(phenylene ethynylene)s: Effect of π-Stacking on the Electronic Properties of Conjugated Chromophores

Cited by 36 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Intramolecular [π4s + π4s] photocycloaddition of carbon- and nitrogen-bridged [32](1,4)naphthalenophanes;Photochemical & Photobiological Sciences;2024-07-10

2. Eclipsed and Twisted Excimers of Pyrene and 2-Azapyrene: How Nitrogen Substitution Impacts Excimer Emission;Molecules;2024-01-19

3. Crystal Structure of Supramolecular Naphthalene Dimer Complex within β-Cyclodextrin Dimer Emitting Excimer Fluorescence: Molecular-Dynamic Simulation and Quantum Chemical Calculations;Crystallography Reports;2023-12

4. Recombination of X-ray-Generated Radical Ion Pairs in Alkane Solution Assembles Optically Inaccessible Exciplexes from a Series of Perfluorinated para-Oligophenylenes with N,N-Dimethylaniline;International Journal of Molecular Sciences;2023-04-20

5. Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models;RSC Advances;2023