Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

Literature Information

Publication Date 2009-06-10
DOI 10.1039/B904736K
Impact Factor 3.676
Authors

M. Torrent-Sucarrat, J. M. Anglada, J. M. Luis


View Original

Abstract

Harmonic and anharmonic vibrational frequency calculations are reported for the most stable hydrogen bonded complexes formed between the hydroperoxyl radical and formic, acetic, nitric, and sulfuric acids which are of atmospheric interest. A comparison between the calculated IR spectra of the hydrogen bonded complexes with the corresponding separate monomers is also reported with the aim to facilitate a possible experimental identification of these complexes. The calculations have been carried out using the second-order vibrational perturbative treatment implemented by Barone applied to the PES obtained with the B3LYP functional using the 6-31+G(d,p) and 6-311+G(2d,2p) basis sets. Our calculations for the separate monomers predict vibrational frequencies with quite a good agreement with the experimental values. The anharmonic contribution results in differences of around 40 cm−1 with respect to the harmonic values; although in some cases involving highly anharmonic modes, these differences can rise up to 300 and 450 cm−1.

Related Literature

Suppression of near band edge emission in specially engineered ZnO twin nanorods

Avanendra Singh, Kartik Senapati, Biswarup Satpati, Pratap K. Sahoo

2017-04-26 Paper

DOI: 10.1039/C7CP01880K

Time-resolved measurements of product formation in the low-temperature (550–675 K) oxidation of neopentane: a probe to investigate chain-branching mechanism

Ivan O. Antonov, Leonid Sheps, John D. Savee, David L. Osborn, Craig A. Taatjes

2017-05-03 Paper

DOI: 10.1039/C7CP01366C

Electron stimulated desorption from condensed pyrimidine and pyridazine

L. Ellis-Gibbings, A. D. Bass, P. Cloutier, G. García, L. Sanche

2017-04-28 Paper

DOI: 10.1039/C7CP00715A

Emission behaviours of novel V- and X-shaped fluorophores in response to pH and force stimuli

Hong-Yu Fu, Ning Xu, Yi-Min Pan, Xiao-Lin Lu, Min Xia

2017-04-06 Paper

DOI: 10.1039/C7CP01281K

Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria

Julius Koettgen, Tobias Zacherle

2017-03-24 Paper

DOI: 10.1039/C6CP04802A

A nematic to nematic transformation exhibited by a rod-like liquid crystal

Richard J. Mandle, S. J. Cowling, J. W. Goodby

2017-04-12 Paper

DOI: 10.1039/C7CP00456G

Beware of phosphate: evidence of specific dendrimer–phosphate interactions

Mónika Kéri, Zoltán Nagy, Levente Novák, Edit Szarvas, Lajos P. Balogh, István Bányai

2017-03-31 Paper

DOI: 10.1039/C7CP00875A

A thermodynamic model to predict electron mobility in superfluid helium

Frédéric Aitken, Ferdinand Volino, Luis Guillermo Mendoza-Luna, Klaus von Haeften, Jussi Eloranta

2017-05-23 Paper

DOI: 10.1039/C7CP03067C

You might also like

Compound Q&A

How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?

Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?

N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?

The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?

Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?

1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?

Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?

When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?

Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

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.