Ionization energies in solution with the QM:QM approach

Literature Information

Publication Date 2020-01-22
DOI 10.1039/C9CP06154A
Impact Factor 3.676
Authors

Zsuzsanna Tóth, Jakub Kubečka, Eva Muchová, Petr Slavíček


View Original

Abstract

We discuss a fragment-based QM:QM scheme as a practical way to access the energetics of vertical electronic processes in the condensed phase. In the QM:QM scheme, we decompose the large molecular system into small fragments, which interact solely electrostatically. The energies of the fragments are calculated in a self-consistent field generated by the other fragments and the total energy of the system is calculated as a sum of the fragment energies. We show on two test cases (cytosine and a sodium cation) that the method allows one to accurately simulate the shift of vertical ionization energies (VIE) while going from the gas phase to the bulk. For both examples, the predicted solvent shifts and peak widths estimated at the DFT level agree well with the experimental observations. We argue that the QM:QM approach is more suitable than either an electrostatic embedding based QM/MM approach, a full quantum description at the DFT level with a generally used functional or a combination of both. We also discuss the potential scope of the applicability for other electronic processes such as Auger decay.

Related Literature

Contents list

Front/Back Matter

DOI: 10.1039/C7PY90035J

Highly thermal conductive resins formed from wide-temperature-range eutectic mixtures of liquid crystalline epoxies bearing diglycidyl moieties at the side positions

Hyeonuk Yeo, Nam-Ho You, Se Gyu Jang, Seokhoon Ahn, Kwang-Un Jeong, Seung Hee Lee, Munju Goh

2017-04-05 Paper

DOI: 10.1039/C7PY00243B

Facile one-pot access to π-conjugated polymers via sequential bromination/direct arylation polycondensation

Hitoshi Saito, Jieran Chen, Junpei Kuwabara, Takeshi Yasuda, Takaki Kanbara

2017-04-25 Paper

DOI: 10.1039/C7PY00332C

Fibril-shaped aggregates of doxorubicin with poly-l-lysine and its derivative

Feiyan Zhu, Yongri Liang, Fuxin Liang, Qian Wang, Jiaoli Li, Zhibo Li, Zhenzhong Yang

2014-06-10 Paper

DOI: 10.1039/C4PY00686K

Inside front cover

Cover

DOI: 10.1039/C7PY90034A

Dual-stimuli responsive liposomes using pH- and temperature-sensitive polymers for controlled transdermal delivery

Takumi Sugimoto, Mitsuhiro Fukushima, Ryoma Teranishi, Aki Kotaka, Chiharu Shinde, Takayuki Kumei, Yasushi Sumida, Yuki Munekata, Kei-ichi Maruyama, Eiji Yuba, Atsushi Harada, Kenji Kono

2017-02-03 Paper

DOI: 10.1039/C6PY01754A

A tumor-targeting dextran–apoprotein conjugate integrated with enediyne chromophore shows highly potent antitumor efficacy

Bin Li, Xiu-jun Liu, Liang Li, Sheng-hua Zhang, Yi Li, Dian-dong Li, Yong-su Zhen

2014-05-20 Paper

DOI: 10.1039/C4PY00532E

New violet to yellow light sensitive diketo pyrrolo–pyrrole photoinitiators: high performance systems with unusual bleaching properties and solubility in water

Mariem Bouzrati-Zerelli, Nicolas Zivic, Frédéric Dumur, Didier Gigmes, Bernadette Graff, Jean Pierre Fouassier, Jacques Lalevée

2017-02-28 Paper

DOI: 10.1039/C7PY00202E

Factors affecting bottlebrush polymer synthesis by the transfer-to method using reversible addition–fragmentation chain transfer (RAFT) polymerization

Scott C. Radzinski, Jeffrey C. Foster, Sally E. Lewis, Eric V. French, John B. Matson

2017-02-06 Paper

DOI: 10.1039/C6PY01982J

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

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.