The maximum occupancy condition for the localized property-optimized orbitals
文献情報
It is shown analytically that the Chemist's Localized Property-optimized Orbitals (CLPOs), which are the localized orbitals obtainable from the results of ab initio calculations by the open-source program JANPA (http://janpa.sourceforge.net/) according to the recently proposed optimal property partitioning condition, form the Lewis structure with nearly maximum possible total electron occupancy. The conditions required for this additional optimality to hold are discussed. In particular, when a single-determinant wavefunction is used to describe the molecular system without a noticeable electron delocalization, CLPOs derived from this wavefunction approximately optimize the same target quantity as the Natural Bond Orbitals (NBOs), establishing in this way the link between the two sets of localized orbitals. The performance of CLPO and NBO methods is compared by using a dataset containing 7101 small molecules, and the relevant methodological features of both methods are discussed.
関連文献
18F-Labeled brain-penetrant EGFR tyrosine kinase inhibitors for PET imaging of glioblastoma
Jonathan E. Tsang, David A. Nathanson
DOI: 10.1039/D3SC04424F
Photocatalytic, modular difunctionalization of alkenes enabled by ligand-to-metal charge transfer and radical ligand transfer
Kang-Jie Bian, David Nemoto, Jr, Xiao-Wei Chen, Shih-Chieh Kao, James Hooson, Julian G. West
DOI: 10.1039/D3SC05231A
Direct conversion of carboxylic acids to free thiols via radical relay acridine photocatalysis enabled by N–O bond cleavage
Dmitry L. Lipilin, Mikhail O. Zubkov, Mikhail D. Kosobokov, Alexander D. Dilman
DOI: 10.1039/D3SC05513B
Self-assembly of cyclic peptide monolayers by hydrophobic supramolecular hinges
Sandra Díaz, Julian Bergueiro, Riccardo Capelli, Javier Montenegro
DOI: 10.1039/D3SC03930G
Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry
Andy S. Anker, Keith T. Butler, Kirsten M. Ø. Jensen
DOI: 10.1039/D3SC05081E
Small molecular adjuvants repurpose antibiotics towards Gram-negative bacterial infections and multispecies bacterial biofilms
Rajib Dey, Sudip Mukherjee, Riya Mukherjee
DOI: 10.1039/D3SC05124B
Artificial cells with viscoadaptive behavior based on hydrogel-loaded giant unilamellar vesicles
DOI: 10.1039/D3SC04687G
1,2-Disubstituted bicyclo[2.1.1]hexanes as saturated bioisosteres of ortho-substituted benzene
Aleksandr Denisenko, Pavel Garbuz, Yelyzaveta Makovetska, Dmytro Lesyk, Rodion Korzh, Iryna V. Sadkova, Pavel K. Mykhailiuk
DOI: 10.1039/D3SC05121H
こちらもおすすめ
2-ブロモ-9,9-ジフェニル-9H-フルオレンの主な用途は何ですか?
2-溴-9,9-二苯基芴は、医薬品、工業材料、有機合成の研究分野で応用されます。特に、レーザー材料や機能性ポリマーの合成に使用されることがあります。また、蛍光色...
四氯化铱の市場動向や研究トレンドはどうですか?
四氯化铱の市場は研究開発分野で注目されており、特にナノ技術や金属有機框架(MOFs)の分野での需要が増加傾向にあります。価格は安定しており、中国や韓国での生産が...
1-(4-溴-3-氟苯基)-2-氯乙酮を含む廃棄物はどのように処理すべきですか?
1-(4-溴-3-氟苯基)-2-氯乙酮 (CAS番号: 1260857-14-4) の廃棄物は専門的な廃棄処理が必要です。まず、廃棄物は密閉された容器に収集し、...
苦参酚Kとは何ですか?
苦参酚Kは、CAS番号101236-49-1を持つ化合物で、主に天然由来の生薬から抽出されます。この化合物は、抗炎症作用や抗癌作用を持つことが報告されています。
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物はどのように処理すべきですか?
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物は、まず安全なエント...
4-庚基-4’-联苯羧酸の市場動向や研究トレンドはどうですか?
4-庚基-4’-聯苯羧酸は、特殊化学品や合成化学の分野で用いられる化学物質ですが、市場動向としては、研究開発の進展とともに需要が増加しています。また、環境配慮型...
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物はどのように処理すべきですか?
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物は、適切な化学廃棄処理が必要です。通常、廃棄物は密閉容器に収集され、専門の廃棄処理業者に引...
4,4-二甲基-2-吡咯烷酮はどの業界で使用されていますか?
4,4-二甲基-2-吡咯烷酮は医薬、ポリマー、センサー、半導体などの業界で広く使用されています。特に溶媒としての性能が高く評価されています。
掲載誌
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.











![4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure 4-Chloro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine structure](https://static.chemtradehub.com/structs/869/869335-75-1-a9d0.webp)


