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Organic & Biomolecular Chemistry, ISSN 1477-0520, 7/2013, Volume 11, Issue 32, pp. 526 - 5212
Indole is by far one of the most popular heterocyclic scaffolds in nature. The intriguing and challenging molecular architectures of polycyclic, naturally... 
Journal Article
Chemical Research in Toxicology, ISSN 0893-228X, 11/2001, Volume 14, Issue 11, pp. 1498 - 1505
The aim of this study was to determine which descriptor best parametrized the electrophilicity of aromatic compounds with regard to their acute toxicity. To... 
electrophilicity
Journal Article
ORGANIC & BIOMOLECULAR CHEMISTRY, ISSN 1477-0520, 11/2018, Volume 16, Issue 42, pp. 7891 - 7902
Reactions of cross-conjugated enynones,1,5-diarylpent-1-en-4-yn-3-ones, with arenes in the system TfOH-pyridine or under the action of acidic zeolite HUSY lead... 
CHEMISTRY, ORGANIC | KETONES | ELECTROPHILICITY INDEX | ACCESS
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 11/2019, Volume 1167, p. 112590
We report graphdiyne nanotube (Gdn-NT) as a drug carrier for flutamide (FLU) drug to the infected target cell, which is used to cure prostate cancer. In the... 
Graphdiyne | Flutamide | Electrophilicity | Adsorption | Nanotube
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2014, Volume 1027, pp. 197 - 202
Non-activated aziridines are the aziridines with an electron-donating group at nitrogen. Conceptual Density Functional Theory (DFT) based descriptors have been... 
Local electrophilicity index | Fukui function | Electrophilicity index | Conceptual DFT | Non-activated aziridine | ELECTROPHILICITY | CHEMISTRY, PHYSICAL
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2016, Volume 37, Issue 3, pp. 345 - 353
The extended Koopmans' theorem (EKT) provides a straightforward way to compute ionization potentials and electron affinities from any level of theory. Although... 
reactivity | EKT | electrophilicity | Reactivity | Electrophilicity | Hardness | Ionization | Analysis
Journal Article
Journal of Physical Organic Chemistry, ISSN 0894-3230, 02/2013, Volume 26, Issue 2, pp. 187 - 193
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 12/2019, Volume 223, p. 117353
Disperse azo dyes are synthesized and characterized by H NMR, C NMR, LC-MS, Elemental analysis, UV–visible, and fluorescence spectroscopy methods. The azo dyes... 
Antibacterial activity | Heterocyclic disperse dyes | And Electrophilicity index | UPF | HOMO-LUMO gap | DESIGN | Electrophilicity index | SPECTROSCOPY | ANTIMICROBIAL ACTIVITIES | COUMARIN | POLYESTER | DICHROIC DYE | ORANGE AZO
Journal Article
Carcinogenesis, ISSN 0143-3334, 03/2000, Volume 21, Issue 3, pp. 345 - 351
The transformation of chemicals is important in carcinogenesis, both in bioactivation and detoxification. Major advances in the past 20 years include... 
electrophilicity
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2018, Volume 57, Issue 42, pp. 13693 - 13693
The relative reactivity of a series of alkane C−H bonds towards silver, copper, and rhodium carbene complexes acting as electrophiles has been studied. In... 
nucleophilicity | metal carbene complexes | alkanes | C−H bond functionalization | electrophilicity
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 2016, Volume 14, Issue 4, pp. 1370 - 1381
1-(Diphenylphosphoryl) alka-1,2-dienes (phosphonoallenes) in Bronsted (super) acids (TfOH, FSO3H, H2SO4) gave the corresponding 1,2-oxaphosphol-3-enium ions,... 
CHEMISTRY | CHEMISTRY, ORGANIC | ELECTROPHILICITY INDEX | DERIVATIVES | ALLENYLPHOSPHINE OXIDES
Journal Article
Toxicological Sciences, ISSN 1096-6080, 03/2000, Volume 54, Issue 1, pp. 52 - 59
Glutathione S-transferases in the small intestine function in detoxification of electrophilic compounds ingested in foods, dietary supplements, and orally... 
electrophilicity
Journal Article
Journal of Physical Organic Chemistry, ISSN 0894-3230, 07/2008, Volume 21, Issue 7‐8, pp. 584 - 595
Journal Article
Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica, ISSN 1000-6818, 10/2014, Volume 30, Issue 11, pp. 2055 - 2062
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 04/2011, Volume 50, Issue 16, pp. 3612 - 3618
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2013, Volume 117, Issue 41, pp. 21539 - 21550
The present study describes an alternative and computationally cost-effective theoretical approach to explore the interaction of nucleobases with different... 
DNA BASES | MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | NUCLEOPHILICITY SCALE | CHEMICAL-REACTIONS | GLOBAL ELECTROPHILICITY | NUCLEIC-ACID BASES | SET MODEL CHEMISTRY | LOCAL ELECTROPHILICITY DESCRIPTORS | ELECTRONIC-STRUCTURE
Journal Article
by Liu, SB
ACTA PHYSICO-CHIMICA SINICA, ISSN 1000-6818, 03/2009, Volume 25, Issue 3, pp. 590 - 600
Journal Article
Journal Article
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