Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach
Literature Information
Laura Pedraza-González, Jonathan Romero, Jorge Alí-Torres, Andrés Reyes
We assess the performance of the recently developed any-particle molecular-orbital second-order proton propagator (APMO/PP2) scheme [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes and R. Flores-Moreno, J. Chem. Phys., 2013, 138, 194108] on the calculation of gas phase proton affinities (PAs) of a set of 150 organic molecules comprising several functional groups: amines, alcohols, aldehydes, amides, ketones, esters, ethers, carboxylic acids and carboxylate anions. APMO/PP2 PAs display an overall mean absolute error of 0.68 kcal mol−1 with respect to experimental data. These results suggest that the APMO/PP2 method is an alternative approach for the quantitative prediction of gas phase proton affinities. One novel feature of the method is that a PA can be obtained from a single calculation of the optimized protonated molecule.
Recommended Journals

Drug Discovery Today

Current Opinion in Colloid & Interface Science

Journal of Saudi Chemical Society

Russian Journal of Bioorganic Chemistry

Saudi Pharmaceutical Journal

Chemical Communications

Chemistry Education Research and Practice

Organic Process Research & Development

Russian Journal of Applied Chemistry

Russian Journal of General Chemistry
Related Literature
Tunability of hybridized plasmonic waveguide mediated by surface plasmon polaritons
Ming-Ming Jiang, Chong-Xin Shan, De-Zhen Shen
DOI: 10.1039/C4CP01437E
Enhanced electrochromic properties of a polypyrrole–indigo carmine–gold nanoparticles nanocomposite
L. F. Loguercio, C. C. Alves, A. Thesing, J. Ferreira
DOI: 10.1039/C4CP04262J
Hydrogen bond dynamics of superheated water and methanol by ultrafast IR-pump and EUV-photoelectron probe spectroscopy
E. Vöhringer-Martinez, O. Link, K. R. Siefermann, F. Wiederschein, H. Grubmüller
DOI: 10.1039/C4CP02063D
High response and selectivity of a Cu–ZnO nanowire nanogenerator as a self-powered/active H2S sensor
Yongming Fu, Yayu Zhao, Penglei Wang, Lili Xing, Xinyu Xue
DOI: 10.1039/C4CP04983G
A nitride based polarization-engineered photocathode for water splitting without a p-type semiconductor
Akihiro Nakamura, Katsushi Fujii, Masakazu Sugiyama, Yoshiaki Nakano
DOI: 10.1039/C4CP01599A
Photoelectron circular dichroism and spectroscopy of trifluoromethyl- and methyl-oxirane: a comparative study
Gustavo A. Garcia, Héloïse Dossmann, Laurent Nahon, Steven Daly, Ivan Powis
DOI: 10.1039/C4CP01941E
The roughness of the protein energy landscape results in anomalous diffusion of the polypeptide backbone
Martin Volk, Lilia Milanesi, Christopher A. Hunter, Godfrey S. Beddard
DOI: 10.1039/C4CP03058C
Determination of protein binding affinities within hydrogel-based molecularly imprinted polymers (HydroMIPs)
Hazim F. EL-Sharif, Daniel M. Hawkins, Derek Stevenson, Subrayal M. Reddy
DOI: 10.1039/C4CP01798F
Halogen-abstraction reactions from chloromethane and bromomethane molecules by alkaline-earth monocations
Pilar Redondo, Antonio Largo, Víctor Manuel Rayón, Germán Molpeceres, José Ángel Sordo, Carmen Barrientos
DOI: 10.1039/C4CP02094D
Spin effects in thermoelectric phenomena in SiC nanoribbons
K. Zberecki, R. Swirkowicz, M. Wierzbicki
DOI: 10.1039/C4CP04884A
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
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.

![(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide structure (3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methyl-2-propanyl)decahydro-3-isoquinolinecarboxamide structure](https://static.chemtradehub.com/structs/136/136522-17-3-4d77.webp)


