Gas phase reactions of C1–C4 alcohols with the OH radical: A quantum mechanical approach

Literature Information

Publication Date 2002-08-28
DOI 10.1039/B205630E
Impact Factor 3.676
Authors

Annia Galano, J. Raúl Alvarez-Idaboy, Graciela Bravo-Pérez, Ma. Esther Ruiz-Santoyo


View Original

Abstract

CCSD(T)//BHandHLYP/6-311G(d,p) calculations have been performed to study the OH hydrogen abstraction reaction from C1–C4 aliphatic alcohols. A complex mechanism involving the formation of a stable pre-reactive complex is proposed and the temperature dependence of the rate coefficients is studied over the temperature range of 290–500 K, using conventional transition state theory (CTST). Excellent agreement between calculated and experimental k at 298 K has been obtained. Arrhenius expressions are proposed for 1-propanol and 1-butanol, k1-Prop = 3.06 × 10−12exp(140/T) and k1-But = 2.14 × 10−12exp(440/T) cm3 molecule−1·s−1, respectively. The rate coefficient for the formation of the alpha radical is found significantly larger than that of the competing channels for C1–C3 alcohols. The finding that at room temperature the rate constant of 1-butanolγ is the largest one supports some of the previous experimental results.

Related Literature

Nucleic acid binding properties of thyminyl and adeninyl pyrrolidine-amideoligonucleotide mimics (POM)

T. H. Samuel Tan, David T. Hickman, Jordi Morral, Ian G. Beadham, Jason Micklefield

2004-01-28 Communication

DOI: 10.1039/B315768G

Pore size effects in the pyrolysis of 1,3-diphenylpropane confined in mesoporous silicas

Michelle K. Kidder, Phillip F. Britt, Zongtao Zhang, Sheng Dai, A. C. Buchanan, III

2003-10-15 Communication

DOI: 10.1039/B310405B

Living cationic polymerisation of styrene in an ionic liquid

R. Vijayaraghavan, D. R. MacFarlane

2004-02-13 Communication

DOI: 10.1039/B315100J

Fabrication of two-dimensionally ordered macroporous silica materials with controllable dimensions

Mandakini Kanungo, Maryanne M. Collinson

2004-02-04 Communication

DOI: 10.1039/B311936J

Paired cell for the preparation of AgI nanowires using nanoporous alumina membrane templates

Yuanzhe Piao, Hasuck Kim

2003-10-17 Communication

DOI: 10.1039/B310212B

Alteration of room temperature phosphorescence lifetimes of quinine and quinidine by chiral additives

Yanli Wei, Wing-Hong Chan, Albert W. M. Lee, Carmen W. Huie

2003-12-18 Communication

DOI: 10.1039/B311667K

Fluorescence detection of guanine–adenine transition by a hydrogen bond forming small compound

Keitaro Yoshimoto, Chun-Yan Xu, Seiichi Nishizawa, Takanobu Haga, Hiroyuki Satake, Norio Teramae

2003-10-31 Communication

DOI: 10.1039/B309229A

Two contrasting ethynyl hydroboration pathways in the formation of a novel tris-hydroboration product from reaction of dimesitylborane with 2,5-diethynylpyridine

Christopher D. Entwistle, Andrei S. Batsanov, Judith A. K. Howard, Mark A. Fox, Todd B. Marder

2004-02-13 Communication

DOI: 10.1039/B316250H

You might also like

Compound Q&A

How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?

Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...

88634-80-42-Ethyl-4-Methyl-1H-...
Compound Q&A

What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?

Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...

1385031-14-0Triethoxy(octyl)sila...
Compound Q&A

Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?

Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...

864724-64-13-iodo-7-nitro-1H-in...
Compound Q&A

Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?

Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...

266317-71-9Benzene, bis[(trimet...
Compound Q&A

Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?

Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...

1452-17-1Isothiazole-3-carbon...
Compound Q&A

Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?

(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...

873-63-2(3-Chlorophenyl)meth...
Compound Q&A

How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?

(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...

959583-98-3(2S,3S)-2-Hydroxy-3-...
Compound Q&A

What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?

Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...

788081-99-2Methyl 2-(bromomethy...
Compound Q&A

What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?

6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...

904805-36-36,8-Dibromoimidazo[1...
Compound Q&A

Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?

3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...

573675-27-13-Amino-5-bromo-2-py...

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.