Suchergebnisse - "Substituent effect"

Extracting chemical concepts with effective fragment orbitals

Autoren: Comas Vilà, Gerard

Weitere Verfasser: University/Department: Universitat de Girona. Departament de Química, University/Department: Universitat de Girona. Institut de Química Computacional i Catàlisi

Thesis Advisors: Salvador Sedano, Pedro

Quelle: TDX (Tesis Doctorals en Xarxa)

Schlagwörter: Enllaç químic, Enlace químico, Chemical-bonding, Complexos de metalls de transició, Complejos de metales de transición, Transition metal complexes, Efectes dels camps de lligands, Efectos de los campos de ligandos, Ligand field effects, Estat d'oxidació, Estado de oxidación, Oxidation state, Spin-crossover, Efecte substitutiu, Efecto sustituyente, Substituent effect, Funció d'ona, Función de onda, Wavefunction

Dateibeschreibung: application/pdf

Zugangs-URL: http://hdl.handle.net/10803/695956

Organic Solar Cells with 20.12% Efficiency Enabled by Monosubstituted Carbazole-Based Self-Assembled Monolayers

Autoren: Chen, Qiaonan Wu, Jingnan Gumbo, Maureen et al.

Quelle: ACS Energy Letters. 10:5584-5595

Schlagwörter: Chlorine compounds, Efficiency, Indium compounds, Nanostructured materials, Photovoltaic effects, Photovoltaics, Scanning electron microscopy, Self assembled monolayers, Solar cells, Transmission electron microscopy, American Chemical Society, Device performance, Fluorine substitution, Hole transport layers, Interfacial structures, Organic photovoltaics, Organics, Structure performance, Substituent effect, Surface coverages, Tin oxides, Physics, Fysik, Materials Science, Materialvetenskap

Dateibeschreibung: electronic

Zugangs-URL: https://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-107587
https://doi.org/10.1021/acsenergylett.5c02585

Exploring the Potential of Pyridine Carboxylic Acid Isomers to Discover New Enzyme Inhibitors

Autoren: Yaqoob, Sana Khan, Farooq-Ahmad Tanveer, Nimra et al.

Quelle: Drug Design, Development and Therapy. 19:4039-4091

Schlagwörter: pyridine, enzyme inhibitors, nitrogen heterocycles, patents, pharmaceuticals, current trend, substituent effect

Dateibeschreibung: electronic

Zugangs-URL: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-559938
https://doi.org/10.2147/DDDT.S513461

Reinforcing Bulk Heterojunction Morphology through Side Chain-Engineered Pyrrolopyrrole-1,3-dione Polymeric Donors for Nonfullerene Organic Solar Cells

Autoren: Kim, D Tamilavan, V Huang, CS et al.

Weitere Verfasser: Kim, D Tamilavan, V Huang, CS et al.

Quelle: ACS Appl Energy Mater

Schlagwörter: 3403 Macromolecular and Materials Chemistry, wide band gap polymer, 34 Chemical Sciences, morphology, halogen substituent effect, 7 Affordable and Clean Energy, polymer solar cells, solid additive, 4016 Materials Engineering, 40 Engineering

Dateibeschreibung: application/pdf; text/xml; application/zip

Zugangs-URL: https://www.repository.cam.ac.uk/handle/1810/379522
https://doi.org/10.1021/acsaem.4c02670

Theoretical Study of Khellin Derivatives as Corrosion Inhibitors Based on Density Functional Theory (DFT)

Autoren: Lidia Gusfi Marni Emriadi Emriadi Imelda Imelda et al.

Quelle: Volume: 8, Issue: 436-47
Turkish Computational and Theoretical Chemistry

Schlagwörter: 0301 basic medicine, 03 medical and health sciences, Physical Chemistry (Other), Fiziksel Kimya (Diğer), Quantum chemical calculation, DFT, Khellin, Substituent effect, Corrosion Inhibitors, 01 natural sciences, 0104 chemical sciences

Dateibeschreibung: application/pdf

Zugangs-URL: https://dergipark.org.tr/tr/pub/tcandtc/issue/84072/1382029

Substituent Effects on the Photophysical Properties of a Series of 8(meso)-Pyridyl-BODIPYs: A Computational Analysis of the Experimental Data

Autoren: Petia Bobadova-Parvanova Dylan Goliber Elijuah Hernandez et al.

Quelle: Physchem, Vol 4, Iss 4, Pp 483-494 (2024)

Schlagwörter: pyridyl, BODIPY, Physical and theoretical chemistry, QD450-801, fluorescence, rotation, 01 natural sciences, substituent effect, 0104 chemical sciences

Zugangs-URL: https://doaj.org/article/fac7a73e18654314a1e635e889e70dbe

Substituent effects on the solvent power of the haloolefin HCFO-1233 yd.(Z)

Autoren: A. Fan H. Zhou D. Maksuta et al.

Quelle: Results in Chemistry, Vol 16, Iss , Pp 102367- (2025)

Schlagwörter: Haloolefins, Green solvents, Green refrigerants, Substituent effect, Chemistry, QD1-999

Dateibeschreibung: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715625003509; https://doaj.org/toc/2211-7156

Zugangs-URL: https://doaj.org/article/873f7351fc7c487788b2ea9e128e3c2b

Structural reactivity relationship and thermokinetic investigation of oxidation of substituted anilines by iridium (IV) in solution media

Autoren: Riya Sailani

Quelle: Scientific Reports, Vol 15, Iss 1, Pp 1-11 (2025)

Schlagwörter: Anilines, Hexachloroiridate (IV), Reaction kinetics, Structural reactivity relationship, Substituent Effect, Thermal analysis, Medicine, Science

Dateibeschreibung: electronic resource

Relation: https://doaj.org/toc/2045-2322

Zugangs-URL: https://doaj.org/article/925397edb718464a941ae0ef5f54ba57

ZASTOSOWANIE METOD CHEMII KWANTOWEJ DO INTERPRETACJI EFEKTU PODSTAWNIKOWEGO W WYBRANYCH UKŁADACH CYKLICZNYCH ZAWIERAJĄCYCH GRUPĘ NITROWĄ: APPLICATION OF QUANTUM-CHEMICAL METHODS FOR THE INTERPRETATION OF SUBSTITUENT EFFECT IN SELECTED CYCLIC SYSTEMS CONTAINING A NITRO GROUP

Autoren: Anna Jezuita Halina Szatyłowicz Tadeusz Krygowski et al.

Quelle: Wiadomości Chemiczne. 78:563-586

Schlagwörter: pEDA/sEDA, efekt podstawnikowy, SESE, indeks cSAR, HOMA, index cSAR, substituent effect

Zugangs-URL: https://ptchem.pl/pl/chem-news/online-access
https://doi.org/10.53584/wiadchem.2024.05.7

Tetrathiafulvalene esters with high redox potentials and improved solubilities for non-aqueous redox flow battery applications

Autoren: Weikang Hu Jiaqi Xu Nanjie Chen et al.

Quelle: Green Energy & Environment, Vol 9, Iss 5, Pp 899-908 (2024)

Schlagwörter: Ecology, Non-aqueous redox flow batteries, TJ807-830, 02 engineering and technology, 01 natural sciences, 7. Clean energy, Renewable energy sources, 0104 chemical sciences, Substituent effect, Solubility, Tetrathiofulvarene, Redox potential, 0210 nano-technology, QH540-549.5

Zugangs-URL: https://doaj.org/article/3c850460cde04665a6a1c78dffc1d5aa

Impact of crystal and molecular structure of three novel thiosulfonate crystals on their vibrational and NMR parameters

Quelle: Journal of Molecular Structure. 1313:1-13

Schlagwörter: Thiosulfonates, Substituent effect, Crystal and molecular structure, DFT calculations, Hydrogen bonds

Role of methoxy and C -based substituents in electrochemical oxidation mechanisms and bond cleavage selectivity of β-O-4 lignin model compounds

Autoren: Yang Zhou Qiang Zeng Hongyan He et al.

Quelle: Green Energy & Environment, Vol 9, Iss 1, Pp 114-125 (2024)

Schlagwörter: Electrochemical oxidation, Substituent effect, Ecology, Oxidation mechanisms, TJ807-830, Lignin model compounds, β-O-4 dimers, 01 natural sciences, Renewable energy sources, QH540-549.5, 0104 chemical sciences, 3. Good health

Zugangs-URL: https://doaj.org/article/1014a459e1ea4331b8d1d6c743f19447

Insights into fluorine substituent effect on the electronic, optical and spectroscopic properties of borazanaphthalene

Autoren: Maryam Hajipour Reza Ghiasi Sahar Baniyaghoob

Quelle: Results in Chemistry, Vol 15, Iss , Pp 102326- (2025)

Schlagwörter: Borazanaphthalene, Substituent effect, Interacting quantum atoms (IQA), Aromatic fluctuation index (FLU), Chemistry, QD1-999

Dateibeschreibung: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715625003091; https://doaj.org/toc/2211-7156

Zugangs-URL: https://doaj.org/article/c68e319d72574ae09236cbafcb856c87

Fluorescence of 4-Cyanophenylhydrazones: From Molecular Design to Electrospun Polymer Fibers

Autoren: Paulina Sobczak-Tyluś Tomasz Sierański Marcin Świątkowski et al.

Quelle: Molecules, Vol 30, Iss 17, p 3638 (2025)

Schlagwörter: phenylhydrazones, fluorescence, substituent effect, polymer matrix, electrospinning, Organic chemistry, QD241-441

Dateibeschreibung: electronic resource

Relation: https://www.mdpi.com/1420-3049/30/17/3638; https://doaj.org/toc/1420-3049

Zugangs-URL: https://doaj.org/article/f03f3331736744608529aa1ed3286a35

Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook

Autoren: Reza Ghiasi Rose Tale Vahid Daneshdoost

Quelle: Results in Chemistry, Vol 14, Iss , Pp 102125- (2025)

Schlagwörter: C@Al12 cluster, Substituent effect, Polarizability, Hyperpolarizability, NMR, Vibrational spectrum, Chemistry, QD1-999

Dateibeschreibung: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715625001080; https://doaj.org/toc/2211-7156

Zugangs-URL: https://doaj.org/article/7130d5c8f4cf4609be03c5110e311d04

Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl)

Autoren: Seyed Mahdi Mirtaheri Reza Ghiasi Mohsen Zeeb et al.

Quelle: Results in Chemistry, Vol 13, Iss , Pp 101988- (2025)

Schlagwörter: Cr(CO)3(η6-Naphthalene) complex, Diels-Alder reaction, Substituent effect, Rate constant, Isotopic effect, Chemistry, QD1-999

Dateibeschreibung: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715624006842; https://doaj.org/toc/2211-7156

Zugangs-URL: https://doaj.org/article/a6e74ca537c44b5ca6c5214260c0fcd4

Computational Design Strategy for Aggregation-Induced Emission Luminogens: Modulating the S 1 /S 0 Minimum Energy Conical Intersection of Anthracene Derivatives through Substituent Effects

Autoren: Ping-An Yin Qi Ou Zhigang Shuai

Schlagwörter: Biochemistry, Genetics, Molecular Biology, Pharmacology, Biotechnology, Infectious Diseases, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, position effectively lower, luminescent material development, doubly substituted derivatives, strategic substituent selection, expanding aie systems, employ anthracene derivatives, induced emission luminogens, computational design strategy, 0 , designing aie molecules, substituent effects aggregation, anthracene derivatives, induced emission, substituent modulation, substituent effect, aie phenomenon, withdrawing groups, thus enhancing, systematically investigate, systematic approach, study provides, quantitative calculations

Verfügbarkeit: https://doi.org/10.1021/acs.jctc.5c00231.s001
https://figshare.com/articles/journal_contribution/Computational_Design_Strategy_for_Aggregation-Induced_Emission_Luminogens_Modulating_the_S_sub_1_sub_S_sub_0_sub_Minimum_Energy_Conical_Intersection_of_Anthracene_Derivatives_through_Substituent_Effects/28873519

Homogenous catalysis of peroxynitrite conversion to nitrate by diaryl selenide: a theoretical investigation of the reaction mechanism

Autoren: Yuan Xue Carrie Salmon Valentin Gogonea

Quelle: Front Chem
Frontiers in Chemistry, Vol 12 (2024)

Schlagwörter: 0301 basic medicine, Chemistry, 03 medical and health sciences, nitrate, reaction mechanism, nitrite, QD1-999, 01 natural sciences, diaryl selenide, peroxynitrite, substituent effect, 0104 chemical sciences

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/39737223
https://doaj.org/article/3ea0c1ce43f54507aa9d3ef43dfccda2

Transmission of dipolar substituent effects: ionization of a series 3-(7-substituted-1-naphthyl) propynoic acid (E)-3-(7-substituted-1-naphthyl) propenoic acids and their Esterification with Diazodiphenylmethane

Autoren: Ghaidaa Neamah Kadhim Ghadir Khalaf Sameerah Mustafa et al.

Quelle: Al-Kitab Journal for Pure Sciences, Vol 5, Iss 2 (2023)

Schlagwörter: Substituent effect, hydrolysis, esterification, Science, Field effect, 3. Good health

Zugangs-URL: https://doaj.org/article/cc83c6b234fa40d4a77129ec851951f2

Effect of substituent position on assembly of compounds bearing ortho/para over meta directing groups

Autoren: Vahid Amani Fataneh Norouzi Maryam Esmaeili et al.

Quelle: Results in Chemistry, Vol 10, Iss , Pp 101748- (2024)

Schlagwörter: Pyrazincarboxmaide, Substituent effect, Assembly, Chloro-substituent, Structural Variation, Chemistry, QD1-999

Dateibeschreibung: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715624004442; https://doaj.org/toc/2211-7156

Zugangs-URL: https://doaj.org/article/f4020e46aeb54f7db149cdec10c2e283