Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

Literature Information

Publication Date 2002-01-31
DOI 10.1039/B108910M
Impact Factor 3.676
Authors

Jordi Poater, Miquel Solà, Miquel Duran, Juvencio Robles


View Original

Abstract

A series of eleven gas-phase chemical reactions have been examined to assess the dependence of transition state geometries and energy barriers, as well as energy differences between reactants and products, on the a0 B3LYP functional parameter. Throughout the study we have changed the a0 parameter from 0.1 to 0.9 and for the ac and ax parameters we have followed the relationships ax = 1 − a0 and ac = ax. By comparing with the QCISD transition state geometries and energy barriers, our systematic study allows us to identify the influence of the a0 parameter in the reactions studied. In general, B3LYP calculations with the original parameters underestimate energy barriers, this trend being corrected when the a0 parameter increases. Our study also shows that the fraction of Hartree–Fock exchange needed to predict accurate barrier heights differs from the optimal fraction needed to predict thermochemical properties and geometries.

Related Literature

Inside front cover

Cover

DOI: 10.1039/D0OB90045A

The endo-aza-Michael addition in the synthesis of piperidines and pyrrolidines

Roderick W. Bates, Weiting Ko, Viktor Barát

2020-01-16 Review Article

DOI: 10.1039/C9OB02388G

Base-controlled divergent synthesis of vinyl sulfones from (benzylsulfonyl)benzenes and paraformaldehyde

Fuhong Xiao, Yangling Hu, Huawen Huang, Fen Xu, Guo-Jun Deng

2020-04-22 Paper

DOI: 10.1039/D0OB00362J

Contents list

Front/Back Matter

DOI: 10.1039/C9OB90189B

β-Selective xylulofuranosylation via a conformationally-restricted glycosyl donor

Bo-Shun Huang, Todd L. Lowary

2020-02-28 Paper

DOI: 10.1039/D0OB00260G

Back cover

Cover

DOI: 10.1039/D0OB90042G

Front cover

Cover

DOI: 10.1039/D0OB90033H

Contents list

Front/Back Matter

DOI: 10.1039/D0OB90037K

Modular synthesis of oligoacetylacetones via site-selective silylation of acetylacetone derivatives

Parantap Sarkar, Yuya Inaba, Hayato Shirakura, Tomoki Yoneda

2020-04-08 Paper

DOI: 10.1039/D0OB00501K

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.