The role of synergic interaction in transition state formation for the aldol reaction on a metal oxide catalyst: a DFT investigation

Literature Information

Publication Date 2015-07-28
DOI 10.1039/C5CP03478G
Impact Factor 3.676
Authors


View Original

Abstract

This contribution highlights an eight-membered ring transition state for the aldol reaction of propanal on O-terminated ZrO2(111) and CeO2(111) surfaces. The relative heights of activation barriers for α-H abstraction and nucleophilic addition are controlled by surface acid–base pair strength. We report the first theoretical evidence of an alternative to the Zimmerman–Traxler model.

Related Literature

The importance of ion size and electrode curvature on electrical double layers in ionic liquids

Guang Feng, Rui Qiao, Jingsong Huang, Sheng Dai, Bobby G. Sumpter, Vincent Meunier

2010-11-15 Paper

DOI: 10.1039/C0CP02077J

Theory of gold on ceria

Changjun Zhang, Angelos Michaelides, Stephen J. Jenkins

2010-11-03 Perspective

DOI: 10.1039/C0CP01123A

Contents

Front/Back Matter

DOI: 10.1039/C0CP90158J

Hydrogenstorage reaction over a ternary imide Li2Mg2N3H3

Yongfeng Liu, Chu Liang, Zhijun Wei, Ying Jiang, Mingxia Gao, Hongge Pan, Qidong Wang

2010-02-24 Communication

DOI: 10.1039/C000271B

In vitro hydrogen production—using energy from the sun

Henning Krassen, Sascha Ott, Joachim Heberle

2010-11-23 Perspective

DOI: 10.1039/C0CP01163K

Redox-induced Ru(bpy)32+-methylviologen radical formation and its dimerization in cucurbit[8]uril

Shiguo Sun, Wenyan Gao, Fengyu Liu, Fusheng Li, Jiangli Fan, Xiaojun Peng

2010-11-01 Paper

DOI: 10.1039/C0CP00712A

Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study

Fabio Chiatti, Marta Corno, Yuriy Sakhno, Gianmario Martra, Piero Ugliengo

2010-11-12 Paper

DOI: 10.1039/C0CP01143F

Self-assembled monolayers of benzylmercaptan and para-cyanobenzylmercaptan on gold: surface infrared spectroscopic characterization

K. Rajalingam, L. Hallmann, A. Bashir, C. Wöll, F. Tuczek

2010-03-05 Paper

DOI: 10.1039/B923628G

Sugar–salt and sugar–salt–water complexes: structure and dynamics of glucose–KNO3–(H2O)n

Brina Brauer, Victoria Buch

2010-02-22 Paper

DOI: 10.1039/B925797G

You might also like

Compound Q&A

What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?

1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...

1250113-83-71-(2,4,6-Trifluoroph...
Compound Q&A

Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?

1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...

919111-34-51-(2,4-Dimethoxybenz...
Compound Q&A

What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?

(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...

51419-51-3(7S,15R)-6β,15-Diace...
Compound Q&A

What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?

The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...

3618-04-0rac-ethyl (1r,4r)-4-...
Compound Q&A

What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?

The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...

175135-62-32-(2,4-Difluoropheno...
Compound Q&A

What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?

The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...

157-03-96-Diazo-5-oxo-L-norl...
Compound Q&A

What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?

When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...

173308-19-52-Aminoethyl-mono-am...
Compound Q&A

How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?

5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...

178488-37-45-Methylimidazo[1,2-...
Compound Q&A

Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?

There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...

4396-13-82,4,6-Trihydroxyisop...
Compound Q&A

What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?

(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...

179461-52-0(2Z)-3-(5-Fluoro-1H-...

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.