A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms

Literature Information

Publication Date 2014-05-02
DOI 10.1039/C4CP01444H
Impact Factor 3.676
Authors


View Original

Abstract

It is shown by considering 76 halogen- and hydrogen-bonded complexes B⋯XY and B⋯HX (where B is a Lewis base N2, CO, C2H2, C2H4, H2S, HCN, H2O, PH3 or NH3 and X, Y are F, Cl, Br or I) that the intermolecular stretching force constants kσ (determined from experimental centrifugal distortion constants via a simple model) and the intermolecular dissociation energies Dσ (calculated at the CCSD(T)(F12*)/cc-pVDZ-F12 level of theory) are related by Dσ = Cσkσ, where Cσ = 1.50(3) × 103 m2 mol−1. This suggests that one-dimensional functions implying direct proportionality of Dσ and kσ, (e.g. a Morse or Rydberg function) might serve as reduced radial potential energy functions for such complexes.

Related Literature

Graphene oxide–peptide nanoassembly as a general approach for monitoring the activity of histone deacetylases

Ping Liang, Qing Li, Zhan Wu, Jian-Hui Jiang, Ru-Qin Yu

2016-05-12 Communication

DOI: 10.1039/C6AN00902F

Complexometric titrations: new reagents and concepts to overcome old limitations

Jingying Zhai, Eric Bakker

2016-05-27 Minireview

DOI: 10.1039/C6AN00538A

Endonuclease IV cleaves apurinic/apyrimidinic sites in single-stranded DNA and its application for biosensing

Xiang-Juan Kong, Shuang Wu, Yao Cen, Ting-Ting Chen, Ru-Qin Yu, Xia Chu

2016-05-04 Paper

DOI: 10.1039/C6AN00738D

Live-cell quantification and comparison of mammalian oocyte cytosolic lipid content between species, during development, and in relation to body composition using nonlinear vibrational microscopy

Joshua Jasensky, Andrew P. Boughton, Alexander Khmaladze, Jun Ding, Chi Zhang, Jason E. Swain, George W. Smith

2016-06-01 Paper

DOI: 10.1039/C6AN00629A

Effective isolation of exosomes with polyethylene glycol from cell culture supernatant for in-depth proteome profiling

Zhigang Sui, Yichu Shan, Lihua Zhang, Yukui Zhang

2016-05-04 Paper

DOI: 10.1039/C6AN00892E

Acetylcholinesterase-catalyzed silver deposition for ultrasensitive electrochemical biosensing of organophosphorus pesticides

Zhenhui Liu, Xin Xia, Guoxing Zhou, Lei Ge, Feng Li

2020-01-15 Paper

DOI: 10.1039/C9AN02546D

Spectroelectrochemical and computational studies of tetrahydrocannabinol (THC) and carboxy-tetrahydrocannabinol (THC-COOH)

Shruti D. Bindesri, Ricardo Jebailey, Najwan Albarghouthi, Cory C. Pye, Christa L. Brosseau

2020-01-10 Paper

DOI: 10.1039/C9AN02173F

COvalent monolayer patterns in Microfluidics by PLasma etching Open Technology – COMPLOT

Jaccoline Zegers, R. Martijn Wagterveld, Vittorio Saggiomo

2020-01-13 Communication

DOI: 10.1039/C9AN02407G

Monitoring drug–lipid membrane interactions via a molecular rotor probe

Qinqin Xu, Tao Zhao, Zhihua Sun

2016-05-23 Paper

DOI: 10.1039/C6AN00721J

You might also like

Compound Q&A

What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?

When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...

16712-20-2Lithium chloride hyd...
Compound Q&A

Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?

4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...

690261-92-84-(4H-1,2,4-Triazol-...
Compound Q&A

How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?

Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...

16733-85-01,3-Thiazole-2-carbo...
Compound Q&A

What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?

5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...

934175-58-35-(Difluoromethyl)-2...
Compound Q&A

How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?

Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...

22288-79-5Methyl 3-acetamido-2...
Compound Q&A

What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?

4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...

34846-65-64-Isoquinolinecarbon...
Compound Q&A

How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?

Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...

877309-59-6Methyl 1H-1,2,3-tria...
Compound Q&A

What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?

6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...

1160791-13-86-Bromo[1,3]thiazolo...
Compound Q&A

Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?

(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...

23651-95-8(2S,3S)-2-Ammonio-3-...
Compound Q&A

What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?

7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....

1293987-84-47-bromo-3-methyl-3,4...

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.