Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes

Literature Information

Publication Date 2009-03-03
DOI 10.1039/B821734C
Impact Factor 3.676
Authors

Patrick Bultinck, David L. Cooper, Dimitri Van Neck


View Original

Abstract

Two recently introduced self-consistent Hirshfeld procedures for obtaining atoms in molecules are compared in detail. The Hirshfeld-I scheme introduces self consistency by requiring that the atomic population of the promolecular atom is equal to that of the atom-in-the-molecule. In the iterated stockholder atoms (ISA) approach, self consistency is obtained by requiring that for every value of the radius of a sphere around every nucleus, the average electron density on the surface of this sphere is the same in the promolecular atom and in the atom in the molecule. The relationships between the two schemes are examined, and common backgrounds and differences are discussed. Whereas it can be argued that the Hirshfeld-I approach has a stronger physical background, the ISA scheme avoids having to define what states of the atoms are to be considered when constructing the promolecule.

Related Literature

New bidentate cationic and zwitterionic relatives of Crabtree's hydrogenation catalyst

Judy Cipot, Robert McDonald, Mark Stradiotto

2005-09-07 Communication

DOI: 10.1039/B510253G

An unprecedented eight-connected self-penetrating network based on pentanuclear zinc cluster building blocks

Xin-Long Wang, Chao Qin, En-Bo Wang, Zhong-Min Su, Lin Xu, Stuart R. Batten

2005-08-25 Communication

DOI: 10.1039/B506398A

The synthesis of isostructural Mo2+porphyrin and N-confused porphyrin complexes

John D. Harvey, Janet L. Shaw, Richard S. Herrick, Christopher J. Ziegler

2005-08-23 Communication

DOI: 10.1039/B508913A

Radical-carbanion cyclo-coupling in armed aromatics: overriding steric hindrance to ring closure

Mark D. Roydhouse, John C. Walton

2005-08-04 Communication

DOI: 10.1039/B506391D

Synthesis of bi- and tricyclic arylboronates via Cp*RuCl-catalyzed cycloaddition of α,ω-diynes with ethynylboronate

Yoshihiko Yamamoto, Kozo Hattori, Jun-ichi Ishii, Hisao Nishiyama, Kenji Itoh

2005-08-05 Communication

DOI: 10.1039/B506977G

New approach to sulfonated diphosphine complexes: synthesis and amphoteric behaviour of zwitterionic [Mn+(CO4{(PPh2)2C(H)SO3−}]

Javier Ruiz, Mario Ceroni, Marilín Vivanco, Marta P. Gonzalo, Santiago García-Granda, Francisco van der Maelen

2005-09-05 Communication

DOI: 10.1039/B507600E

A furanosyl-carbonate autoinducer in cell-to-cell communication of V. harveyi

Kathleen M. McKenzie, Michael M. Meijler, Colin A. Lowery, Grant E. Boldt, Kim D. Janda

2005-09-06 Communication

DOI: 10.1039/B509396A

The first synthesis of organic–inorganic hybrid materials with chiral bis(oxazoline) ligands

José M. Fraile, José I. García, Clara I. Herrerías, José A. Mayoral

2005-08-23 Communication

DOI: 10.1039/B507739G

A Cu–Zn–Cu–Zn heterometallomacrocycle shows significant antiferromagnetic coupling between paramagnetic centres mediated by diamagnetic metal

Elena A. Buvaylo, Vladimir N. Kokozay, Olga Yu. Vassilyeva, Brian W. Skelton, Julia Jezierska, Louis C. Brunel, Andrew Ozarowski

2005-09-09 Communication

DOI: 10.1039/B509810F

Structure and magnetic properties of a new ferrimagnet containing a paramagnetic [Cr(CN)5(NO)]3− building block

Wei Zhang, Kazuyoshi Yoshimura, Yan Ouyang, Zong-Hui Jiang, Shi-Ping Yan, Peng Cheng

2005-09-13 Communication

DOI: 10.1039/B506465A

You might also like

Compound Q&A

What industries use (1R,3S)-1,3-Cyclopentanediol (CAS: 16326-97-9)?

(1R,3S)-1,3-Cyclopentanediol finds applications in various industries. In the ph...

16326-97-9(1R,3S)-1,3-Cyclopen...
Compound Q&A

What precautions should be taken when handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine (CAS: 637-31-0)?

When handling N'-[4-(Dimethylamino)phenyl]-N,N-dimethyl-1,4-benzenediamine, it i...

637-31-0N'-[4-(Dimethylamino...
Compound Q&A

Are there alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine (CAS: 1352318-16-1) in synthesis?

There are several alternatives to 5-(2,4-Difluorophenyl)-2-methoxypyrimidine in ...

1352318-16-15-(2,4-Difluoropheny...
Compound Q&A

What regulatory guidelines apply to 1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6)?

1-(3-Methoxyphenoxy)propan-2-ol (CAS: 382141-68-6) must comply with the Globally...

382141-68-61-(3-Methoxyphenoxy)...
Compound Q&A

Is Tetrodotoxin Citrate (CAS: 18660-81-6) safe?

Tetrodotoxin Citrate is extremely dangerous and should be handled with extreme c...

18660-81-6Tetrodotoxin Citrate
Compound Q&A

What are the main uses of 2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9)?

2-Methyl-2-propanyl [(1R,3S)-3-hydroxycyclopentyl]carbamate (CAS: 225641-84-9) i...

225641-84-92-Methyl-2-propanyl ...
Compound Q&A

How should waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) be handled?

Waste containing 4-(2-Hydroxyhexafluoroisopropyl)Benzoic Acid (CAS: 16261-80-6) ...

16261-80-64-(2-Hydroxyhexafluo...
Compound Q&A

How is 2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl}carbamate (CAS: 102507-19-7) typically synthesized?

2-Methyl-2-proanyl {(2S)-1-[(benzyloxy)amino]-3-hydroxy-3-methyl-1-oxo-2-butanyl...

102507-19-72-Methyl-2-propanyl ...
Compound Q&A

What is Benzeneethanamine, α-ethyl-, hydrochloride (1:1) (CAS: 20735-15-3)?

Benzeneethanamine, α-ethyl-, hydrochloride (1:1) is an organic compound with the...

20735-15-3Benzeneethanamine, α...
Compound Q&A

Are there alternatives to 3-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid (CAS: 20691-84-3) in synthesis?

In the synthesis of compounds similar to 3-{(E)-[4-(Dimethylamino)phenyl]diazeny...

20691-84-33-{(E)-[4-(Dimethyla...

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.