Calculations of the site specific stretching frequencies of CO adsorbed on Li+/ZSM-5

Literature Information

Publication Date 2004-11-05
DOI 10.1039/B414296A
Impact Factor 3.676
Authors

D. Nachtigallová, P. Nachtigall, O. Bludský


View Original

Abstract

Interaction of the CO molecule with Li+ within ZSM-5 was investigated by means of the combined quantum mechanics/interaction potential function method. Both, C-on and O-on species were considered. The scaling method based on the linear correlation between CO bond length and stretching frequency has been applied to calculate CO frequencies in CO(OC)–Li+/ZSM-5 adsorption complexes. Three types of C-on adsorption complexes with different r(CO) bond lengths, ν(CO) frequencies, and CO binding energies were identified. The calculated IR spectra of CO adsorbed on the Li+/ZSM-5 system show three distinctive bands at about 2194 cm−1, 2187 cm−1 and 2183 cm−1 for C-on complexes and at about 2116 cm−1, 2114 cm−1 and 2104 cm−1 for O-on complexes, in excellent agreement with experimental data. Calculated adsorption energies and CO stretching frequencies were used for the simulation of the IR spectra at various CO coverages.

Related Literature

Sensitive and reliable detection of glass transition of polymers by fluorescent probes based on AIE luminogens

Suping Bao, Qihua Wu, Qiuling Yu, Jing Wang, Guodong Liang

2015-03-17 Paper

DOI: 10.1039/C5PY00308C

ATRP-based polymers with modular ligation points under thermal and thermomechanical stress

Thomas Josse, Mahdi Abbasi, Julien De Winter, Vanessa Trouillet, Pascal Gerbaux, Manfred Wilhelm

2015-02-12 Paper

DOI: 10.1039/C5PY00036J

“Old” chemistry in a new context: photocleavable 2-oxoacetate-containing latex dispersions and core–shell microcapsules for the controlled release of volatile compounds

Marine Charlon, Alain Trachsel, Nicolas Paret, Laurence Frascotti, Damien L. Berthier, Andreas Herrmann

2015-03-23 Paper

DOI: 10.1039/C5PY00162E

Inside front cover

Cover

DOI: 10.1039/C5PY90081F

Chemistry of aromatic polythioesters and polydithioesters

Daisuke Abe, Yuichiro Fukuda, Yuji Sasanuma

2015-02-25 Paper

DOI: 10.1039/C4PY01702A

Molecular design toward efficient polymer solar cells processed by green solvents

Yong Cui, Shaoqing Zhang, Jianhui Hou

2015-05-05 Paper

DOI: 10.1039/C5PY00431D

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.