Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push–pull flexible quinolinium cation

Literature Information

Publication Date 2017-11-22
DOI 10.1039/C7CP07104C
Impact Factor 3.676
Authors

Tommaso Giovannini, Alberto Baiardi, Benedetta Carlotti, Fausto Elisei, Chiara Cappelli


View Original

Abstract

A detailed computational characterization of the one-photon absorption spectrum of a 2-((E)-2-[2,2′]-bithiophenyl-5-yl-vinyl)-1-methyl-quinolinium cation in acetonitrile solution is presented. The main physico-chemical effects (solvation, vibronic progression) affecting the band position and shape are progressively introduced in the computational model, highlighting their relative role in the spectral profile. The reported results underline how an accurate reproduction of the experimental spectrum can only be obtained by going beyond oversimplified methods. Moreover, the deep interplay between the solvent effects and nuclear rearrangements permits the negative solvatochromism exhibited by hypsochromic molecules to be explained. This illustrates the potential of the computational investigation, which can shed light on the information hidden in experimental spectra.

Related Literature

Synthesis of polyurethane containing carbon–carbon double bonds to prepare functionalizable ultrafine fibers via electrospinning

Wenwen Xue, Lisheng Zhang, Haizhen Chen, Jinggang Wang, Haining Na, Jin Zhu

2015-04-08 Paper

DOI: 10.1039/C5PY00107B

Contents list

2021-03-19 Front/Back Matter

DOI: 10.1039/C5PY90074C

Improved photo-induced cobalt-mediated radical polymerization in continuous flow photoreactors

Anthony Kermagoret, Benjamin Wenn, Antoine Debuigne, Christine Jérôme, Christophe Detrembleur

2015-04-07 Paper

DOI: 10.1039/C5PY00299K

Functionalized O-carboxymethyl-chitosan/polyethylenimine based novel dual pH-responsive nanocarriers for controlled co-delivery of DOX and genes

Mingfang Wang, Tingxian Liu, Leiqiang Han, Wenwen Gao, Shaomei Yang, Na Zhang

2015-03-05 Paper

DOI: 10.1039/C5PY00013K

Thiol-Michael addition miniemulsion polymerizations: functional nanoparticles and reactive latex films

Chen Wang, Shunsuke Chatani, Christopher N. Bowman

2015-04-13 Communication

DOI: 10.1039/C5PY00326A

Reactive oxygen species (ROS)-responsive tellurium-containing hyperbranched polymer

Ruochen Fang, Huaping Xu, Wei Cao, Liulin Yang, Xi Zhang

2015-02-10 Communication

DOI: 10.1039/C5PY00050E

Facile green ring-opening polymerization of l-lactide catalyzed by natural kaoline

Jie Gao, Feng Bao, Duo Wang, Rui Ma, Sanfeng Jiang, Xu Zhang, Yanjin Yao, Xiaobing Han, Chunjie Yan

2015-03-05 Paper

DOI: 10.1039/C5PY00102A

Dual side chain control in the synthesis of novel sequence-defined oligomers through the Ugi four-component reaction

Susanne C. Solleder, Katharina S. Wetzel, Michael A. R. Meier

2015-03-24 Communication

DOI: 10.1039/C5PY00424A

You might also like

Compound Q&A

What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?

Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...

10094-36-7Ethyl 3-cyclohexylpr...
Compound Q&A

How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?

Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...

34783-31-82-(Hydroxymethyl)-5-...
Compound Q&A

How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?

Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...

858-46-82,4,6-Tris(pentafluo...
Compound Q&A

What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?

When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...

56787-36-1Chloroac-nle-oh
Compound Q&A

What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?

Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...

752244-05-6Ethyl 6-phenylimidaz...
Compound Q&A

Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?

Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...

55095-15-3alpha-(2-Bromophenyl...
Compound Q&A

How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?

Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...

139585-48-12-Chloro-5-methoxypy...
Compound Q&A

What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?

1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...

5044-27-91-(4-Methoxyphenyl)-...
Compound Q&A

Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?

There are alternative reagents and compounds that can be used in the synthesis o...

903131-45-33-Bromo-5-(N-Boc)ami...
Compound Q&A

What is Tungsten(IV) oxide (CAS: 12036-22-5)?

Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...

12036-22-5Tungsten(IV) oxide

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.