Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
Literature Information
Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, Eduardo Chamorro
This work deals with the Fukui and dual reactivity descriptors within the framework of the spin-polarized density functional theory. The first and second derivatives of the electron density and the spin density with respect to the total number of electrons N = Nα + Nβ and with respect to the spin number NS = Nα − Nβ have been formulated by means of reduced density matrices in the representation of the spin-orbitals of a given basis set, providing the matrix extension of those descriptors. The analysis of the eigenvalues and eigenvectors of the Fukui and dual-descriptor matrices yields information on the role played by the molecular orbitals in charge-transfer and spin-polarization processes. This matrix formulation enables determining similarity indices which allows one to evaluate quantitatively the quality of the simple frontier molecular orbital model in conceptual density functional theory. Selected closed- and open-shell systems in different spin symmetries have been studied with this matrix formalism at several levels of electronic correlation. The results confirm the suitability of this approach.
Related Literature
Rydberg state mediated multiphoton ionization of (η7-C7H7)(η5-C5H5)Cr: DFT-supported experimental insights into the molecular and electronic structures of excited sandwich complexes
Sergey Yu. Ketkov, Sheng Yuan Tzeng, Elena A. Rychagova, Lyubov’ V. Kalakutskaya, Marco Fuss, Holger Braunschweig, Wen-Bih Tzeng
DOI: 10.1039/C9CP00888H
Molecular design of ionic liquids as novel non-metal catalysts for the acetylene hydrochlorination reaction
Yao Nian, Xiaoyan Li, Yan Wang, Wei Li, Pewee Datoo Kolubah
DOI: 10.1039/C9CP01151J
Hybrid line–dot nanopatterns from directed self-assembly of diblock copolymers by trenches
Wenfeng Zhao, Chao Duan, Weihua Li
DOI: 10.1039/C9CP00949C
Time-resolved radiation chemistry: femtosecond photoelectron spectroscopy of electron attachment and photodissociation dynamics in iodide–nucleobase clusters
Alice Kunin
DOI: 10.1039/C8CP07831A
Potential blockade of the human voltage-dependent anion channel by MoS2 nanoflakes
Zonglin Gu, Wei Song, Shengtang Liu, Baoyu Li, Leigh D. Plant, Xuan-Yu Meng
DOI: 10.1039/C9CP00195F
Photochemical mechanism of 1,5-benzodiazepin-2-one: electronic structure calculations and nonadiabatic surface-hopping dynamics simulations
Shu-Hua Xia, Meng Che, Yan Liu, Yan Zhang, Ganglong Cui
DOI: 10.1039/C9CP00692C
The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations
Vaishali Arunachalam, Anil Kumar Tummanapelli, Sukumaran Vasudevan
DOI: 10.1039/C9CP00761J
Unraveling the molecular conformations of a single ruthenium complex adsorbed on the Ag(111) surface by calculations
Youness Benjalal, Jacques Bonvoisin, Xavier Bouju
DOI: 10.1039/C9CP01244C
Is it possible for short peptide composed of positively- and negatively-charged “hydrophilic” amino acid residue-clusters to form metastable “hydrophobic” packing?
Hiroshi Nishigami, Ryu-ichiro Terada, Hiori Kino, Kazuhiko Yamasaki, Masaru Tateno
DOI: 10.1039/C9CP00103D
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.










![9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure 9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure](https://static.chemtradehub.com/structs/153/153815-60-2-a67d.webp)

![2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure 2-Methyl-2-propanyl 1,6-diazaspiro[3.4]octane-6-carboxylate structure](https://static.chemtradehub.com/structs/115/1158749-79-1-81ee.webp)

![2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure](https://static.chemtradehub.com/structs/122/1226781-80-1-09d5.webp)