Calculations of PAH anions: When are diffuse functions necessary?

Literature Information

Publication Date 2004-02-19
DOI 10.1039/B315069K
Impact Factor 3.676
Authors

Noach Treitel, Roy Shenhar, Ivan Aprahamian, Tuvia Sheradsky, Mordecai Rabinovitz


View Original

Abstract

The effect of including vs. excluding diffuse functions while calculating numerous parameters of PAH anions by various calculation methods is discussed. The omission of diffuse functions appears to have a negligible effect while calculating geometry parameters or total energy; thus, acceptable results may be obtained without them. The conclusions for charge density appear to be the same; however, limited results make an unambiguous claim unachievable. Calculating 1H- and 13C-NMR shifts undoubtedly requires the use of these functions.

Related Literature

Front cover

2024-01-29 Cover

DOI: 10.1039/D4NJ90014F

Huperzine alkaloids: forty years of total syntheses

Lili Song

2023-10-11 Review Article

DOI: 10.1039/D3NP00029J

A biscationic imidazolium ionic liquid immobilized on graphene oxide as an efficient heterogeneous catalyst for the synthesis of tetraketone derivatives

Padmini Gupta, Bholey Singh, Manjeet Dhama, Balaram Pani, Subho Mozumdar

2023-11-14 Paper

DOI: 10.1039/D3NJ03812B

Front cover

2023-12-13 Cover

DOI: 10.1039/D3NP90053C

Radiolytic stability and effects on metal extraction of N,N,N′-trioctyldiglycolamide, an important TODGA degradation product

Iván Sánchez-García, Richard J. M. Egberink, Willem Verboom, Hitos Galán

2024-01-10 Paper

DOI: 10.1039/D3NJ04265K

Ligand-modified eggshells for rapid naked-eye detection and removal of trace level Ni2+ ions

P. Rosaiah, S. Vadivel, Kalaivani Dayanidhi, Mohammad Rezaul Karim, Ibrahim A. Alnaser, Sambasivam Sangaraju, M. Dhananjaya, Sang Woo Joo

2024-01-02 Paper

DOI: 10.1039/D3NJ05321K

Crystal structure, magnetic properties and theoretical study of a bithiazolebis(oxamate)-containing [Ni II3] helicate

Lucas H. G. Kalinke, Mariany S. Silva, Ana K. Valdo, Felipe T. Martins, Nicolás Moliner, Miguel Julve, Francesc Lloret, Joan Cano, Danielle Cangussu

2024-01-08 Paper

DOI: 10.1039/D3NJ04701F

Back cover

2023-12-13 Cover

DOI: 10.1039/D3NP90055J

Remarkable thermoelectric efficiency of cubic antiperovskites Rb3X(Se & Te)I with strong anharmonicity

Shuming Zeng, Qian Shen, Lina Guo, Yinchang Zhao, Hao Huang, Yusong Tu

2023-10-16 Paper

DOI: 10.1039/D3TA04338J

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.