Reply to the ‘Comment on “Revisiting the definition of local hardness and hardness kernel”’ by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04100D

Literature Information

Publication Date 2018-02-22
DOI 10.1039/C7CP07974E
Impact Factor 3.676
Authors

Marco Franco-Pérez, Carlos A. Polanco-Ramírez, José L. Gázquez, Paul W. Ayers


View Original

Abstract

This reply complements the comment of Guégan et al. about our recent work on the revision of the local hardness and the hardness kernel concepts. Guegan et al. analyze our work using a Taylor series expansion of the energy as a functional of the electron density, to show that our procedure opens a new way to define local descriptors. In this contribution we show that the strategy we followed for the local hardness and the hardness kernel is even more general, and that it can be used to derive from a global response function its corresponding local and non-local counterparts by: (1) requiring that the integral over one of the two variables that characterizes the non-local function leads to the local function, and that the integral over the local function leads to the global response index, and (2) assuming that the global and local functions are related through the electronic density, by making use of the chain rule for functional derivatives.

Related Literature

Dual photoredox and nickel-catalyzed desymmetric C–O coupling reactions: visible light-mediated enantioselective synthesis of 1,4-benzodioxanes

Quan-Quan Zhou, Fu-Dong Lu, Dan Liu, Liang-Qiu Lu

2018-09-17 Research Article

DOI: 10.1039/C8QO00805A

Photoinduced synthesis of (E)-vinyl sulfones through the insertion of sulfur dioxide‡

Yechun Ding, Xiaona Fan

2018-09-28 Research Article

DOI: 10.1039/C8QO00965A

Front cover

Cover

DOI: 10.1039/C8QO90083C

Contents list

Front/Back Matter

DOI: 10.1039/C9QO90003A

Aromaticity control via modifications of a macrocyclic frame: 5,6-dimethoxyphenanthriporphyrin and 5,6-dioxophenanthriporphyrin

Kamil Kupietz, Michał J. Białek, Agata Białońska, Bartosz Szyszko, Lechosław Latos-Grażyński

2018-08-20 Research Article

DOI: 10.1039/C8QO00751A

N-Alkyl ammonium resorcinarene salts: multivalent halogen-bonded deep-cavity cavitands

N. Kodiah Beyeh, Sandip Bhowmik, Fangfang Pan, K. Rissanen

2015-01-26 Research Article

DOI: 10.1039/C4QO00326H

Conductive fullerene surfactants via anion doping as cathode interlayers for efficient organic and perovskite solar cells

Kangrong Yan, Zhi-Xi Liu, Xue Li, Jiehuan Chen, Hongzheng Chen, Chang-Zhi Li

2018-08-24 Research Article

DOI: 10.1039/C8QO00788H

Solvent-tuned chemoselective carboazidation and diazidation of alkenes via iron catalysis

Lei Xu, Jian Chen, Lingling Chu

2018-12-27 Research Article

DOI: 10.1039/C8QO01142G

Contents list

Front/Back Matter

DOI: 10.1039/C8QO90069H

Palladium-catalyzed denitrogenative cycloadditions and alkenylations of benzotriazoles with alkynes

Yuanhao Wang, Zhiguo Wang, Xuewei Chen

2018-08-24 Research Article

DOI: 10.1039/C8QO00778K

You might also like

Compound Q&A

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...

7765-11-92-(2-chloroacetamido...
Compound Q&A

Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?

2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...

62176-31-22-(Benzyloxy)-5-brom...
Compound Q&A

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 ...

1159825-48-5(4-Methyl-1,2,5-oxad...
Compound Q&A

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...

917985-54-72-(5-Hexylthiophen-2...
Compound Q&A

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:...

102771-26-64-(8-Methyl-9H-1,3-d...
Compound Q&A

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...

851376-80-2tert-butyl 3-hydroxy...
Compound Q&A

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 ...

6844-58-23,5-Diamino-1H-pyraz...
Compound Q&A

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-...

351019-18-6(6-Fluoro-3-pyridiny...
Compound Q&A

What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?

Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...

10065-79-9Dibenzyl carbonimido...
Compound Q&A

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...

74228-83-4(beta,beta,2,3,4,5,6...

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 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.