Density functional approximations for charge transfer excitations with intermediate spatial overlap
Literature Information
Jingjing Zheng, Donald G. Truhlar
Density functional theory is now the method of choice for calculating the electronic structure of complex systems, and time-dependent density functional theory (TDDFT) is now the preferred method for calculating spectroscopic properties of large molecules. The validity of the theory depends mainly on the quality of the approximation to the unknown exchange–correlation energy. In the present paper we consider TDDFT calculations of electronic excitation energies and oscillator strengths. We show that the M06-2X and M08-HX density functionals perform as well as and better than the range-separated CAM-B3LYP functional for charge transfer excitations with intermediate spatial overlap but have better performance for bond energies, noncovalent interactions, and chemical reaction barrier heights for representative systems; we conclude that M06-2X and M08-HX should be preferred for studies requiring the exploration of potential energy surfaces as well as electronic excitation energies, provided that those excitations with the longest-range charge transfer are excluded.
Recommended Journals
Related Literature
Redox-robust pentamethylamidoferrocenyl metallodendrimers that cleanly and selectively recognize the H2PO4− anion
Jaime Ruiz, Maria Jesus Ruiz Medel, Marie-Christine Daniel, Jean-Claude Blais, Didier Astruc
DOI: 10.1039/B211772J
A 2,3-butanedione protected chiral glycine equivalent—a new building block for the stereoselective synthesis of enantiopure N-protected α-amino acids
Darren J. Dixon, Christopher I. Harding, Steven V. Ley, D. Matthew G. Tilbrook
DOI: 10.1039/B210673F
Correlation of chemical reactivity of Nudaurelia capensis ω virus with a pH-induced conformational change
Qian Wang, Brian Bothner, Padmaja Natarajan, M. G. Finn
DOI: 10.1039/B310533D
Novel alignment technique for LCD-biosensors
Johan Hoogboom, Joost Clerx, Matthijs B. J. Otten, Alan E. Rowan, Theo Rasing, Roeland J. M. Nolte
DOI: 10.1039/B310860K
Head-to-tail dimerization of acrylates catalyzed by iridium complexes
Hideto Nakagawa, Satoshi Sakaguchi, Yasutaka Ishii
DOI: 10.1039/B212440H
Photomodulated molecular recognition of the guanidinium cation
Christopher A. Hunter, Mahmut Togrul, Salvador Tomas
DOI: 10.1039/B311060E
Preparation, structure, and some coordination properties of 2-chloro-3,3-diphenyl-3-thioxo-1-(2,4,6-tri-t-butylphenyl)-1,3-diphosphapropene
Shigekazu Ito, Hongze Liang, Masaaki Yoshifuji
DOI: 10.1039/B211230B
Photo-induced colour generation and colour erasing switched by the sol–gel phase transition
Tao Yi, Kazuki Sada, Kazunori Sugiyasu, Tsukasa Hatano, Seiji Shinkai
DOI: 10.1039/B210741D
Isolation and structural characterization of the first thermally robust and air stable Cr(4+) bent-metallocene complex
Piet-Jan Sinnema, Justin Nairn, Ralph Zehnder, Pamela J. Shapiro, Brendan Twamley, Alex Blumenfeld
DOI: 10.1039/B311352C
First example of electrophile induced Baylis–Hillman reaction: a novel facile one-pot synthesis of indolizine derivatives
Deevi Basavaiah, Anumolu Jaganmohan Rao
DOI: 10.1039/B211349J
You might also like
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...
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...
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...
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...
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 ...
What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?
4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...
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...
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...
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) ...
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....
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.













![(R)-N-[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methylpropane-2-sulfinamide structure (R)-N-[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methylpropane-2-sulfinamide structure](https://static.chemtradehub.com/structs/159/1595319-98-4-33e7.webp)
![6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure](https://static.chemtradehub.com/structs/564/564-94-3-e746.webp)