Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation

Literature Information

Publication Date 2015-01-12
DOI 10.1039/C4CP05116E
Impact Factor 3.676
Authors


View Original

Abstract

SMFA was used to calculate NMR shieldings in a test set of 15 molecules. Level 4 fragments were found to yield satisfactory results when hydrogen bonding was included in the calculations. The utility of additional long range corrections was also investigated. It was found that with hydrogen bonding already included, ab initio long range corrections were not necessary. Instead, inclusion of the McConnell correction for fragments was found to be sufficient. With these parameters the algorithm produces MADs of 0.046, 0.26, 0.24 and 1.04 ppm for hydrogens, carbons, nitrogens and oxygens respectively.

Related Literature

Multiphoton ionization/dissociation dynamics of formyl fluoride by velocity mapping ion imaging

Fengyan Wang, Yongwei Zhang, Hua Wang, Jie Liu, Bo Jiang, Xiuyan Wang, Xueming Yang

2009-07-30 Paper

DOI: 10.1039/B903688A

Determination of the charge profile in the KcsA selectivity filter using ab initio calculations and molecular dynamics simulations

Sebastian Kraszewski, Céline Boiteux, Christophe Ramseyer, Claude Girardet

2009-07-24 Paper

DOI: 10.1039/B905991A

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

M. Torrent-Sucarrat, J. M. Anglada, J. M. Luis

2009-06-10 Paper

DOI: 10.1039/B904736K

Surface and interstitial Ti diffusion at the rutile TiO2(110) surface

P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville, R. A. Bennett

2010-06-17 Paper

DOI: 10.1039/C002698K

Influence of Si distribution in framework of SAPO-34 and its particle size on propylene selectivity and production rate for conversion of ethylene to propylene

Yasuyoshi Iwase, Ken Motokura, To-ru Koyama, Akimitsu Miyaji, Toshihide Baba

2009-08-17 Paper

DOI: 10.1039/B911659A

Enhancing the efficiency of two-photon absorption by metal coordination

Luca Grisanti, Cristina Sissa, Francesca Terenziani, Anna Painelli, Dominique Roberto, Francesca Tessore, Renato Ugo, Silvio Quici, Ilaria Fortunati, Eleonora Garbin, Camilla Ferrante, Renato Bozio

2009-08-18 Paper

DOI: 10.1039/B911268E

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.