Validation of density functional methods for computing structures and energies of mercury(iv) complexes

Literature Information

Publication Date 2004-02-13
DOI 10.1039/B315019D
Impact Factor 3.676
Authors

Sebastian Riedel, Michal Straka, Martin Kaupp


View Original

Abstract

While quantum chemical predictions have strongly suggested a decade ago the existence of mercury in its oxidation state +IV, no experimental evidence has been found yet. To enable the search for alternative targets and preparation routes by quantum chemical methods, the present work has validated density functional methods against accurate CCSD(T) results for structures, reaction energies and activation barriers for X2-elimination, and atomization energies for three HgX4 systems (X = F, Cl, H). Hybrid functionals with ca. 20% Hartree–Fock exchange like B3LYP, B1LYP or MPW1PW91 have provided the best energetics, whereas local or gradient-corrected “pure” functionals overestimate, and the BHandHLYP hybrid functional underestimates the stability of the HgIV state. Basis sets are suggested that provide a reasonable compromise between accuracy and computational effort in calculations on larger systems.

Related Literature

Electrochemical detection of Arachis hypogaea (peanut) agglutinin binding to monovalent and clustered lactosyl motifs immobilized on a polypyrrole film

Chantal Gondran, Olivier Renaudet, Pascal Dumy, Hugues Driguez, Sébastien Fort, Serge Cosnier

2005-07-14 Communication

DOI: 10.1039/B506699A

Evidence of carbon–carbon bond formation on GaAs(100) via Fischer–Tropsch methyleneinsertion reaction mechanism

Neil T. Kemp, Nagindar K. Singh

2005-08-02 Communication

DOI: 10.1039/B506195D

A simple synthesis of mesoporous carbons with tunable mesopores using a colloidal template-mediated vapor deposition polymerization

Jyongsik Jang, Byungkwon Lim, Moonjung Choi

2005-07-22 Communication

DOI: 10.1039/B506265A

An organometallic chimie douce approach to new RexW1−xO3 phases

Christian Helbig, Rudolf Herrmann, Franz Mayr, Ernst-Wilhelm Scheidt, Klaus Tröster, Jan Hanss, Hans-Albrecht Krug von Nidda, Gunter Heymann, Hubert Huppertz, Wolfgang Scherer

2005-07-14 Communication

DOI: 10.1039/B506088E

A two-dimensional clathrate hydrate sandwiched by planar arrays of a copper complex

Riichi Miyamoto, Rika Tanaka Hamazawa, Masakazu Hirotsu, Takanori Nishioka, Isamu Kinoshita, L. James Wright

2005-06-15 Communication

DOI: 10.1039/B505681K

Back cover

Front/Back Matter

DOI: 10.1039/B511061K

Injectable biodegradable hydrogels composed of hyaluronic acid–tyramine conjugates for drug delivery and tissue engineering

Motoichi Kurisawa, Joo Eun Chung, Yi Yan Yang, Shu Jun Gao, Hiroshi Uyama

2005-07-28 Communication

DOI: 10.1039/B506989K

Contents

Front/Back Matter

DOI: 10.1039/B511058K

In situ formation of ligandandcatalyst—application in ruthenium-catalyzed enantioselective reduction of ketones

Patrik Västilä, Jenny Wettergren, Hans Adolfsson

2005-07-12 Communication

DOI: 10.1039/B505516D

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.