Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn-Sham and coupled-cluster methods

Physical Chemistry Chemical Physics : PCCP
Arun K PalJochen Autschbach

Abstract

Linear polarizabilities (α) and second hyperpolarizabilities (γ) of unsubstituted azobenzenes and 'push-pull' azobenzene derivatives are investigated using Kohn-Sham theory (KST) and coupled-cluster (CC) approaches. Various standard exchange-correlation functionals as well as a non-empirically 'tuned' long-range corrected (LC) functional with range-separated exchange are used in the KST calculations. When compared to correlated ab initio calculations and measurements, the tuned functional gives accurate low-energy excitation energies, especially for charge transfer (CT) transitions, and performs well for α. Basis set and solvent effects are also studied. In contrast to expectations, but in agreement with a prior study of π-conjugated systems that do not have low-energy CT excitations, the improvements of the CT excitation energies for the push-pull π-chromophores due to tuning do not go along with clear improvements of γ toward the CC reference data, likely due to the importance of the dynamic electron correlation for this property.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 10, 1991·Physical Review Letters·K Clays, A Persoons
Jan 5, 2002·Chemical Reviews·Jacques A. Delaire, Keitaro Nakatani
Aug 9, 2003·Journal of the American Chemical Society·Heike FlieglReinhart Ahlrichs
Mar 12, 2004·Journal of the American Chemical Society·Alessandro CembranGiorgio Orlandi
Mar 3, 2005·The Journal of Chemical Physics·Branislav JansikHans Agren
Jul 13, 2005·The Journal of Chemical Physics·Muneaki KamiyaKimihiko Hirao
Jun 16, 2006·The Journal of Chemical Physics·Johannes NeugebauerEvert Jan Baerends
Jun 30, 2006·The Journal of Physical Chemistry. a·Christina R Crecca, Adrian E Roitberg
Jan 30, 2007·The Journal of Physical Chemistry. a·C M IsbornB H Robinson
Feb 6, 2008·The Journal of Chemical Physics·Michael J G PeachDavid J Tozer
Jul 24, 2008·The Journal of Chemical Physics·Mary A Rohrdanz, John M Herbert
Aug 7, 2008·The Journal of Chemical Physics·Kyrill Yu SuponitskyArtëm E Masunov
May 27, 2009·The Journal of Chemical Physics·Jeff R Hammond, Karol Kowalski
Jan 9, 2010·Annual Review of Physical Chemistry·Roi BaerUlrike Salzner
Feb 24, 2011·The Journal of Chemical Physics·Marc de Wergifosse, Benoît Champagne
Apr 13, 2011·Chemical Society Reviews·Andrew A Beharry, G Andrew Woolley
Dec 24, 2011·Chemical Reviews·Aron J CohenWeitao Yang
Mar 14, 2012·The Journal of Physical Chemistry. a·Sambhu N DattaIqbal A Latif
Jul 13, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Nikolaos LiarosDavide Bonifazi
Jul 20, 2013·Accounts of Chemical Research·Frédéric CastetBenoît Champagne
Dec 11, 2013·The Journal of Chemical Physics·Erin R JohnsonStephen G Dale
Feb 14, 2014·Journal of Molecular Modeling·Hai-Peng LiGang Tang
Mar 19, 2014·Journal of the American Chemical Society·Julien BoixelRoberta De Angelis
Jun 27, 2014·Accounts of Chemical Research·Jochen Autschbach, Monika Srebro
Sep 3, 2014·The Journal of Physical Chemistry. B·Alejandro J GarzaGustavo E Scuseria
Feb 6, 2015·Proceedings of the National Academy of Sciences of the United States of America·Elizabeth C CarrollEhud Y Isacoff
Mar 10, 2015·The Journal of Physical Chemistry. a·Jean QuertinmontMarcelo Hidalgo Cardenuto
Jul 21, 2015·Journal of Photochemistry and Photobiology. A, Chemistry·Lei ZhuRonald J Clark
Nov 18, 2015·Journal of Chemical Theory and Computation·Olga S BokarevaOliver Kühn
Nov 18, 2015·Journal of Chemical Theory and Computation·Barry MooreJochen Autschbach
Jan 10, 2012·Journal of Chemical Theory and Computation·Monika Srebro, Jochen Autschbach
May 8, 2012·Journal of Chemical Theory and Computation·Leeor KronikRoi Baer
Aug 9, 2011·Journal of Chemical Theory and Computation·Natalia KuritzLeeor Kronik

❮ Previous
Next ❯

Citations

May 23, 2020·Physical Chemistry Chemical Physics : PCCP·Pau Besalú-SalaJosep M Luis
Jun 28, 2019·The Journal of Physical Chemistry. a·Dragos Lucian IsacMariana Pinteală
Aug 17, 2020·Journal of Chemical Theory and Computation·Štěpán SršeňDominik Heger
Feb 26, 2020·Journal of Chemical Theory and Computation·Aseem Rajan KshirsagarRoberta Poloni

❮ Previous
Next ❯

Software Mentioned

CAM
CCSD
Dalton2016
B3LYP
Turbomole
Gaussian
EA
KST
IP

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.