An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−

Literature Information

Publication Date 2021-06-28
DOI 10.1039/D1CP00652E
Impact Factor 3.676
Authors

Lina Uribe, Sara Gómez, Tommaso Giovannini, Franco Egidi, Albeiro Restrepo


View Original

Abstract

Accurate calculation of absorption spectra of aqueous NO2− requires rigorously sampling the quantum potential energy surfaces for microsolvation of NO2− with at least five explicit water molecules and embedding the resulting clusters in a continuum solvent accounting for the statistical weighted contributions of individual isomers. This method, which we address as ASCEC + PCM, introduces several desired features when compared against MD simulations derived QM/MM spectra: comparatively fewer explicit solvent molecules to be treated with expensive QM methods, the identification of equilibrium structures in the quantum PES to be used in further vibrational spectroscopy, and the unequivocal identification of cluster orbitals undergoing electronic transitions and charge transfer that originate the spectral bands.

Related Literature

Advances in biomedical systems based on microneedles: design, fabrication, and application

Xinghao Wang, Zifeng Wang, Min Xiao, Zhanhong Li, Zhigang Zhu

2023-11-07 Review Article

DOI: 10.1039/D3BM01551C

Recent advances in small-molecule fluorescent probes with the function of targeting cancer receptors

Xinke Li, Caiyun Liu, Hanchuang Zhu, Kun Wang, Xiaohua Ren, Lixue Ma, Xiaohui Zhang, Mengyuan Liu, Baocun Zhu

2023-11-01 Critical Review

DOI: 10.1039/D3AY01387A

Hydroxyl-rich branched polycations for nucleic acid delivery

Mengrui Su, Zichen Hu, Yujie Sun, Bingran Yu, Fu-Jian Xu

2023-11-17 Review Article

DOI: 10.1039/D3BM01394D

Detection of coca alkaloids in oral fluid from coca leaf (tea) consumers: using solid phase extraction to improve validation parameters and widen the detection window

I. Álvarez-Freire, P. Cabarcos-Fernández, N. C. Rubio, A. Moreda-Piñeiro, M. J. Tabernero-Duque, I. Sánchez-Sellero, P. Bermejo-Barrera, A. M. Bermejo-Barrera

2023-10-18 Paper

DOI: 10.1039/D3AY01298K

Simultaneous determination of 27 pesticides in corn and cow matrices by ultra-performance liquid chromatography-tandem mass spectrometry

Fengjiao Hao, Yuanyuan Luo, Fengshou Dong, Xinglu Pan, Xiaohu Wu, Yongquan Zheng, Jun Xu

2023-11-08 Paper

DOI: 10.1039/D3AY01473H

Sporopollenin exine capsules modulate the function of microglial cells

Mengwei Li, Banglian Hu, Zhaojie Wu, Ziwei Wang, Jian Weng, Honghua Zheng, Liping Sun

2023-12-05 Paper

DOI: 10.1039/D3BM01154B

Back cover

2023-11-30 Cover

DOI: 10.1039/D3AY90155F

Ionophore-modified polyaniline-based optode for the determination of hydrogen sulfite levels in beverages, wastewater, and soil

Faisal K. Algethami, Basant H. Koraim, Ehab A. Abdelrahman, Yasmeen G. Abou El-Reash, Mahmoud S. Rizk

2023-11-13 Paper

DOI: 10.1039/D3AY01320K

You might also like

Compound Q&A

What regulatory guidelines apply to 6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1)?

6-Bromo-2-methylimidazo[1,2-a]pyrimidine (CAS: 1111638-05-1) falls under various...

1111638-05-16-Bromo-2-methylimid...
Compound Q&A

Are there alternatives to 1-Pyrrolidineethanol, β-methyl-α-phenyl-, (αS,βR) (CAS: 123620-80-4) in synthesis?

While there are no direct alternatives, similar compounds like 1-Pyrrolidineetha...

123620-80-41-Pyrrolidineethanol...
Compound Q&A

Is 4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) safe?

4-Methyl-2,6-bis(2-methyl-2-propanyl)phenyl methylcarbamate (CAS: 1918-11-2) is ...

1918-11-24-Methyl-2,6-bis(2-m...
Compound Q&A

How should 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) be stored?

2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane (CAS: 77771-04-1) should be stored in a...

77771-04-12-(3-Bromo-4-fluorop...
Compound Q&A

What are the physical and chemical properties of 4,5,6,7-Tetrahydro-1H-indazole hydrochloride (CAS: 18161-11-0)?

4,5,6,7-Tetrahydro-1H-indazole hydrochloride is a white crystalline solid with a...

18161-11-04,5,6,7-Tetrahydro-1...
Compound Q&A

What is (2R)-1-Methoxy-3-phenyl-2-propanamine (CAS: 59919-07-2)?

(2R)-1-Methoxy-3-phenyl-2-propanamine is a chiral organic compound with the CAS ...

59919-07-2(2R)-1-Methoxy-3-phe...
Compound Q&A

What industries use Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate (CAS: 56649-47-9)?

Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate is used in various industries...

56649-47-9Ethyl 1-(1-phenyleth...
Compound Q&A

What regulatory guidelines apply to 4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3)?

4-[(1E,3S)-1-(4-Hydroxyphenyl)-1,4-pentadien-3-yl]phenol (CAS: 17676-24-3) falls...

17676-24-34-[(1E,3S)-1-(4-Hydr...
Compound Q&A

What industries use (S)-3-Amino-5-phenylpentanoic acid hydrochloride (CAS: 331846-97-0)?

(S)-3-Amino-5-phenylpentanoic acid hydrochloride is primarily used in the pharma...

331846-97-0(S)-3-Amino-5-phenyl...
Compound Q&A

How is 7-methoxy-1-benzothiophene-2-carboxylic acid (CAS: 88791-07-5) typically synthesized?

7-Methoxy-1-benzothiophene-2-carboxylic acid is typically synthesized by reactin...

88791-07-57-methoxy-1-benzothi...

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.