A data-driven approach to determine dipole moments of diatomic molecules
Literature Information
Xiangyue Liu, Gerard Meijer, Jesús Pérez-Ríos
We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we apply Gaussian process regression to a novel dataset to show that dipole moments of diatomic molecules can be learned, and hence predicted, with a relative error ≲5%. The dataset contains the dipole moment of 162 diatomic molecules, the most exhaustive and unbiased dataset of dipole moments up to date. Our findings show that the dipole moment of diatomic molecules depends on atomic properties of the constituents atoms: electron affinity and ionization potential, as well as on (a feature related to) the first derivative of the electronic kinetic energy at the equilibrium distance.
Related Literature
Exploring the limits of encapsulation within hexameric pyrogallol[4]arene nano-capsules‡
Tamas Szabo, Ali Siavosh-Haghighi, Carol A. Deakyne, John E. Adams, Jerry L. Atwood
DOI: 10.1039/B819276F
Reversible increase in the redox potential of cytochrome c in methanol
Suzanne Crilly, Edmond Magner
DOI: 10.1039/B819618D
A robust procedure for the functionalization of gold nanorods and noble metal nanoparticles
Benjamin Thierry, Jane Ng, Tina Krieg, Hans J. Griesser
DOI: 10.1039/B820137D
Novel defluorinative alkylation of trifluoroacetaldehyde N,O-acetal derivatives and its application to multi-component reaction
Hikaru Yanai, Takeo Taguchi
DOI: 10.1039/B817599C
Evidence of strong hydrogen bonding by 8-aminoguanine
Aaron E. Engelhart, Thomas Hellman Morton, Nicholas V. Hud
DOI: 10.1039/B818409G
Synthesis of a pyridine-fused porphyrinoid: oxopyridochlorin
Sumito Tokuji, Yuji Takahashi, Hideyuki Shinmori, Hiroshi Shinokubo, Atsuhiro Osuka
DOI: 10.1039/B819284G
One-pot noncovalent method to functionalize multi-walled carbon nanotubes using cyclomatrix-type polyphosphazenes
Jianwei Fu, Xiaobin Huang, Yawen Huang, Jiawei Zhang, Xiaozhen Tang
DOI: 10.1039/B818071G
In situ antimony doping of solution-grown ZnOnanorods
Joe Briscoe, Diego E. Gallardo, Steve Dunn
DOI: 10.1039/B820797F
Chiral detection at a liquid–liquid interface
Ritu Kataky, Paula Lopes
DOI: 10.1039/B822685G
You might also like
What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?
(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...
How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?
Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...
What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?
When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...
What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?
1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...
What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?
Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...
What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?
When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...
What precautions should be taken when handling N-({(5R)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide (CAS: 872992-20-6)?
Proper handling involves the use of personal protective equipment such as gloves...
What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?
When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...
What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?
N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...
Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?
[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...
Source Journal
Physical Chemistry Chemical Physics

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.














