A reliable and efficient resonance theory based on analysis of DFT wave functions
Literature Information
Due to methodological difficulties and limitations of applicability, a quantitative bonding analysis based on the theory of resonance is presently not as convenient and popular as that based on the molecular orbital (MO) methods. Here, we propose an efficient quantitative resonance theory by expanding the DFT wave function in terms of a complete set of Lewis structures. By rigorously separating the resonance subsystem represented by a set of localized MOs, this approach is able to treat large molecules, nonplanar π-conjugate systems, and bonding systems mixing both σ and π electrons. Assessment in 2c-2e systems suggests a new projection-weighted symmetric orthogonalization method to evaluate the weights of resonance contributors, which overcomes the drawbacks of other weighting schemes. Applications to benzene, naphthalene and chlorobenzene show that the present method is insensitive to the basis set employed in the DFT calculations, and to the choices of the independent Lewis set determined by Rumer's rule. Advanced applications to diverse chemical problems provide unique and valuable insights into the understanding of hydrogen bonding, the π substituent effect on benzene, and the mechanism of Diels–Alder reactions.
Related Literature
Turbidimetric detection of ATP using polymeric micelles and DNA aptamers
Daisuke Miyamoto, Zhonglan Tang, Tohru Takarada, Mizuo Maeda
DOI: 10.1039/B709775A
Enhancing the reactivity of 1,2,3-triazoles in “click” macrocycles by face-to-face dibenzylammonium ion binding
Yi Liu, Xiyun Zhang, Liana M. Klivansky
DOI: 10.1039/B711505A
Preparation and photoactivity of nanostructured anatase, rutile and brookite TiO2 thin films
Maurizio Addamo, Marianna Bellardita, Agatino Di Paola, Leonardo Palmisano
DOI: 10.1039/B612172A
Synthesis and characterization of elusive cyclo-di- and -tri-phosphino-1,3-diphosphonium salts: fundamental frameworks in catena-organophosphorus chemistry
Susanne D. Riegel, Neil Burford, Michael D. Lumsden, Andreas Decken
DOI: 10.1039/B707741F
Stereoselective formation of a single-stranded helicate: Structure of a bis(palladium-allyl)quaterpyridine complex and its use in catalytic enantioselective allylic substitution
Hoi-Lun Kwong, Ho-Lun Yeung, Wing-Sze Lee, Wing-Tak Wong
DOI: 10.1039/B608481H
A remote valency control technique: catalytic reduction of uranium(vi) to uranium(iv) by external ultrasound irradiation
Takashi Toraishi, Takaumi Kimura, Makoto Arisaka
DOI: 10.1039/B611573J
Synthesis and structure of the new complex hydride Li2BH4NH2
Philip A. Chater, William I. F. David, Paul A. Anderson
DOI: 10.1039/B711111H
Synthesis and characterization of a trigonal bipyramidal supramolecular cage based upon rhodium and platinum metal centers
Jered C. Garrison, Matthew J. Panzner, Paul D. Custer, D. Venkat Reddy, Peter L. Rinaldi, Claire A. Tessier, Wiley J. Youngs
DOI: 10.1039/B608991G
Room temperature synthesis of surface-functionalised boron nanoparticles
Alexandra L. Pickering, Christoph Mitterbauer, Nigel D. Browning, Susan M. Kauzlarich, Philip P. Power
DOI: 10.1039/B614363F
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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.










![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://static.chemtradehub.com/structs/870/870777-20-1-24ac.webp)
![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://static.chemtradehub.com/structs/274/274-49-7-d749.webp)


