A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cation⋯π interactions in extended aromatic systems
Literature Information
Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero
Non-local effects are crucial in order to give an accurate description of substituent effects in extended aromatic systems. As a consequence, the predictions based on the currently accepted through-space picture can lead to large errors in the strength of cation⋯π interactions, especially for rings furthest from the substituent.
Related Literature
Diffusion- and reaction-limited cluster aggregation revisited
Swetlana Jungblut, Jan-Ole Joswig, Alexander Eychmüller
DOI: 10.1039/C9CP00549H
Dithiafulvene derivatized donor–acceptor norbornadienes with redshifted absorption
Martin Drøhse Kilde, Sandeep Kumar Singh, Paul Erhart, Kasper Moth-Poulsen, Mogens Brøndsted Nielsen
DOI: 10.1039/C8CP07744D
Resolution of mixed dyes by in situ near infrared (NIR) spectroelectrochemistry
David Ibáñez, Alejandro Pérez-Junquera, María Begoña González-García, David Hernández-Santos, Pablo Fanjul-Bolado
DOI: 10.1039/C9CP00484J
Tuning oxygen electrocatalysis via strain on LaNiO3(001)‡
Simuck F. Yuk, Valentino R. Cooper
DOI: 10.1039/C8CP02405G
BAR-based multi-dimensional nonequilibrium pulling for indirect construction of a QM/MM free energy landscape
DOI: 10.1039/C8CP07012A
Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations
DOI: 10.1039/C8CP07734G
Controllable design of double metal oxide (NiCo2O4)-modified CdS for efficient photocatalytic hydrogen production
DOI: 10.1039/C8CP07275B
Fast Nosé–Hoover thermostat: molecular dynamics in quasi-thermodynamic equilibrium
Dominik Sidler, Sereina Riniker
DOI: 10.1039/C8CP06800C
Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
Jens Antony, Stefan Grimme, Anouk M. Rijs
DOI: 10.1039/C8CP04480E
Novel superconducting structures of BH2 under high pressure
Wen-Hua Yang, Shan-Dong Li, Xu-Yan Xue, Qing-Jun Zang, K. M. Ho, C. Z. Wang
DOI: 10.1039/C9CP00310J
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.












phosphoryl}methyl 4-methylbenzenesulfonate structure {[3-(Hexadecyloxy)propoxy](hydroxy)phosphoryl}methyl 4-methylbenzenesulfonate structure](https://static.chemtradehub.com/structs/864/864068-45-1-ba7c.webp)
![(3R,5R)-1-[(Benzyloxy)carbonyl]-5-methyl-3-piperidinecarboxylic acid structure (3R,5R)-1-[(Benzyloxy)carbonyl]-5-methyl-3-piperidinecarboxylic acid structure](https://static.chemtradehub.com/structs/126/1269757-29-0-c552.webp)
