Works matching DE "PROTON affinity"

Results: 161

Synthesis and Characterization of Substituted Phosphasilenes and its Rare Homologue Stibasilene >Si=Sb−.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 47, p. 1, doi. 10.1002/chem.202300791

By:

Nazish, Mohd;
Legendre, Christina M.;
Herbst‐Irmer, Regine;
Muhammed, Shahila;
Parameswaran, Pattiyil;
Stalke, Dietmar;
Roesky, Herbert W.

Publication type:

Article

Four‐Membered Bimetallic Carbon Complex [(M(η5‐C5(CH3)5))2(μ‐NPh)(μ‐C)] (M=Fe, Ru, Os) – An Ambiphilic Carbene with Lone Pair and σ‐Hole Reactivity

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 35, p. 1, doi. 10.1002/chem.202300582

By:

Parvathy, Parameswaran;
Parameswaran, Pattiyil

Publication type:

Article

Reactivity of a N‐Coordinated Germylene‐Borane Complex: From Ge→B to Ge→Ga Coordination.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 70, p. 1, doi. 10.1002/chem.202202639

By:

Vítek, Dominik;
Růžička, Aleš;
Vermeersch, Lise;
Dostál, Libor;
Turek, Jan;
Jambor, Roman

Publication type:

Article

Reactivity of the Bicyclic Amido‐Substituted Silicon(I) Ring Compound Si4{N(SiMe3)Mes}4 with FLP‐Type Character.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 69, p. 17361, doi. 10.1002/chem.202103101

By:

Schwedtmann, Kevin;
Quest, Michael;
Guddorf, Benedikt J.;
Keuter, Jan;
Hepp, Alexander;
Feldt, Milica;
Droste, Jörn;
Hansen, Michael Ryan;
Lips, Felicitas

Publication type:

Article

Proton‐Coupled Electron Transfer (PCET) with 1,4‐Bisguanidino‐Benzene Derivatives: Comparative Study and Use in Acid‐Initiated C‐H Activation.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 46, p. 11943, doi. 10.1002/chem.202101539

By:

Walter, Petra;
Hübner, Olaf;
Kaifer, Elisabeth;
Himmel, Hans‐Jörg

Publication type:

Article

Do Sulfonamides Interact with Aromatic Rings?

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 18, p. 5721, doi. 10.1002/chem.202004732

By:

Jian, Jie;
Hammink, Roel;
McKenzie, Christine J.;
Bickelhaupt, F. Matthias;
Poater, Jordi;
Mecinović, Jasmin

Publication type:

Article

Alkaline Earth Metals Activate N2 and CO in Cubic Complexes Just Like Transition Metals: A Conceptual Density Functional Theory and Energy Decomposition Analysis Study.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 56, p. 12785, doi. 10.1002/chem.202001585

By:

Bettens, Tom;
Pan, Sudip;
De Proft, Frank;
Frenking, Gernot;
Geerlings, Paul

Publication type:

Article

Generating and Trapping Metalla-N-Heterocyclic Carbenes.

Published in:

Angewandte Chemie, 2015, v. 127, n. 14, p. 4286, doi. 10.1002/ange.201411647

By:

Ruiz, Javier;
García, Lucía;
Vivanco, Marilín;
Berros, Ángela;
Van der Maelen, Juan Francisco

Publication type:

Article

Base‐Assisted Conversion of Protonated D‐Fructose to 5‐HMF: Searching for Gas‐Phase Green Models.

Published in:

ChemistryOpen, 2019, v. 8, n. 9, p. 1190, doi. 10.1002/open.201900173

By:

Troiani, Anna;
de Petris, Giulia;
Pepi, Federico;
Garzoli, Stefania;
Salvitti, Chiara;
Rosi, Marzio;
Ricci, Andreina

Publication type:

Article

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00490-7

By:

Ree, Nicolai;
Göller, Andreas H.;
Jensen, Jan H.

Publication type:

Article

Evaluation of the Radical-Scavenging Properties of Various Flavonols in Ethanol Environment: an ab initio Study.

Published in:

Croatica Chemica Acta, 2019, v. 92, n. 3, p. 337, doi. 10.5562/cca3449

By:

Pop, Raluca

Publication type:

Article

Proton Affinities of Organocatalysts Derived from Pyridine N-oxide.

Published in:

Croatica Chemica Acta, 2014, v. 87, n. 4, p. 349, doi. 10.5562/cca2447

By:

Váňa, Jiří;
Roithová, Jana;
Kotora, Martin;
Beran, Pavel;
Rulíšek, Lubomír;
Kočovský, Pavel

Publication type:

Article

PIEZO2 Proton Affinity and Availability May Also Regulate Mechanical Pain Sensitivity, Drive Central Sensitization and Neurodegeneration.

Published in:

International Journal of Molecular Sciences, 2025, v. 26, n. 3, p. 1246, doi. 10.3390/ijms26031246

By:

Sonkodi, Balázs

Publication type:

Article

Proton affinities of candidates for positively charged ambient ions in boreal forests.

Published in:

Atmospheric Chemistry & Physics, 2013, v. 13, n. 20, p. 10397, doi. 10.5194/acp-13-10397-2013

By:

Ruusuvuori, K.;
Kurtén, T.;
Ortega, I. K.;
Faust, J.;
Vehkamäki, H.

Publication type:

Article

Large Proton‐Affinity Enhancements Triggered by Noncovalent Interactions.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 8, p. 1971, doi. 10.1002/chem.201705047

By:

Martín‐Fernández, Carlos;
Montero‐Campillo, M. Merced;
Alkorta, Ibon;
Yáñez, Manuel;
Mó, Otilia;
Elguero, José

Publication type:

Article

Revealing Germylene Compounds to Attain Superbasicity with Sigma Donor Substituents: A Density Functional Theory Study.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 11, p. 2700, doi. 10.1002/chem.201605209

By:

Biswas, Abul Kalam;
Ganguly, Bishwajit

Publication type:

Article

Proton Affinities of Cationic Carbone Adducts [AC(PPh3)2]+ (A=Halogen, Hydrogen, Methyl) and Unusual Electronic Structures of the Cations and Dications [AC(H)(PPh3)2]2+.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 25, p. 8536, doi. 10.1002/chem.201600525

By:

Petz, Wolfgang;
Kuzu, Istemi;
Frenking, Gernot;
Andrada, Diego M.;
Neumüller, Bernhard;
Fritz, Maximilian;
Münzer, Jörn E.

Publication type:

Article

Moving toward Ylide-Stabilized Carbenes.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 32, p. 11603, doi. 10.1002/chem.201500860

By:

Borthakur, Bitupon;
Phukan, Ashwini K.

Publication type:

Article

Mass spectrometry in organic and bio‐organic catalysis: Using thermochemical properties to lend insight into mechanism.

Published in:

Mass Spectrometry Reviews, 2023, v. 42, n. 5, p. 1965, doi. 10.1002/mas.21797

By:

Hinz, Damon J.;
Zhang, Lanxin;
Lee, Jeehiun K.

Publication type:

Article

H+/X− Co‐Transport Driven by Azobenzene Containing Aromatic Amides.

Published in:

ChemPhotoChem, 2024, v. 8, n. 12, p. 1, doi. 10.1002/cptc.202400179

By:

Malik, Sameer Ahmad;
Madhavan, Nandita

Publication type:

Article

Proton affinity and gas-phase basicity of pyrogallol and phloroglucinol: a computational study.

Published in:

Journal of Coordination Chemistry, 2021, v. 74, n. 1-3, p. 61, doi. 10.1080/00958972.2021.1883007

By:

Mayhan, Collin M.;
Kumari, Harshita;
Maddalena, Julia M.;
Borgmeyer, Gabriel N.;
Deakyne, Carol A.

Publication type:

Article

Saalfrank-type {Fe 2 L 3 } host–guest complexes – prediction of ion selectivity by quantum chemical calculations VII.

Published in:

Journal of Coordination Chemistry, 2015, v. 68, n. 17/18, p. 3374, doi. 10.1080/00958972.2015.1076806

By:

Begel, Svetlana;
Scheurer, Andreas;
Puchta, Ralph

Publication type:

Article

Tautomeric equilibrium, proton affinity and mass spectrometry fragmentation of flexible hydrogen-bonded precursors and rigid N⟶BF2 fluorescent dyes.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-94978-9

By:

Kaczorowska, Małgorzata A.;
Kaczmarek-Kędziera, Anna;
Ośmiałowski, Borys

Publication type:

Article

Subnanometric alkaline-earth oxide clusters for sustainable nitrate to ammonia photosynthesis.

Published in:

Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-28740-8

By:

Li, Jieyuan;
Chen, Ruimin;
Wang, Jielin;
Zhou, Ying;
Yang, Guidong;
Dong, Fan

Publication type:

Article

Unveiling a Cooperative Mechanism for the Alkaline Hydrogen Evolution Reaction: Role of Built‐in Electric Field.

Published in:

Advanced Energy Materials, 2025, v. 15, n. 14, p. 1, doi. 10.1002/aenm.202405608

By:

Krishankant;
Bisht, Rohit;
Kumar, Alok;
Upreti, Deepak;
Kaur, Baljeet;
Urkude, Rajashri R.;
Bera, Chandan;
Bagchi, Vivek

Publication type:

Article

Proton affinity studies of nickel N2S2 complexes and control of aggregation.

Published in:

Journal of Biological Inorganic Chemistry (JBIC), 2019, v. 24, n. 6, p. 909, doi. 10.1007/s00775-019-01671-4

By:

Arnet, Nicholas A.;
Bhuvanesh, Nattamai;
Darensbourg, Marcetta Y.

Publication type:

Article

Molecular entanglement can strongly increase basicity.

Published in:

Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01205-3

By:

Capocasa, Giorgio;
Frateloreto, Federico;
Valentini, Matteo;
Di Stefano, Stefano

Publication type:

Article

Supercritical Fluid Chromatography–Mass-Spectrometry of Nitrogen-Containing Compounds: Atmospheric Pressure Ionization.

Published in:

Journal of Analytical Chemistry, 2021, v. 76, n. 14, p. 1624, doi. 10.1134/S1061934821140070

By:

Ovchinnikov, D. V.;
Ul'yanovskii, N. V.;
Falev, D. I.;
Kosyakov, D. S.

Publication type:

Article

Peculiarities of 2,6-Di-tert-butylpyridine Protonation: Mobility of Protonated Molecules.

Published in:

Journal of Analytical Chemistry, 2021, v. 76, n. 13, p. 1538, doi. 10.1134/S1061934821130074

By:

Lebedev, A. V.

Publication type:

Article

Peculiarities of 2,6-Di-tert-butylpyridine Protonation: Mobility of Protonated Molecules.

Published in:

Journal of Analytical Chemistry, 2021, v. 76, n. 12, p. 1538, doi. 10.1134/S1061934821130074

By:

Lebedev, A. V.

Publication type:

Article

Ion-Molecular Derivatization Reactions of Alcohols in a "Direct Analysis in Real Time" (DART) Mass Spectrometer: 4-N,N-Dimethylaminopyridine as a New Efficient Reagent.

Published in:

Journal of Analytical Chemistry, 2020, v. 75, n. 13, p. 1731, doi. 10.1134/S1061934820130043

By:

Borisov, R. S.;
Esparza, C. A.;
Goryainov, S. V.;
Zaikin, V. G.

Publication type:

Article

Pyridine and Methylpyridines: Calculations of the Structure, Proton Affinity, Gas-Phase Basicity, and Mobility of Protonated Molecules and Proton-Bound Dimers.

Published in:

Journal of Analytical Chemistry, 2020, v. 75, n. 13, p. 1719, doi. 10.1134/S1061934820130079

By:

Lebedev, A. V.

Publication type:

Article

Investigation of Brønsted acidity in zeolites through adsorbates with diverse proton affinities.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-39667-5

By:

Trachta, Michal;
Bludský, Ota;
Vaculík, Jan;
Bulánek, Roman;
Rubeš, Miroslav

Publication type:

Article

Probing Polar‐π Interactions Between Tetrazoles and Aromatic Rings.

Published in:

Chemistry - An Asian Journal, 2023, v. 18, n. 10, p. 1, doi. 10.1002/asia.202300192

By:

Jian, Jie;
Hammink, Roel;
Tinnemans, Paul;
Bickelhaupt, F. Matthias;
Poater, Jordi;
Mecinović, Jasmin

Publication type:

Article

Synthesis and Antiaromatic Properties of Highly Planar Dithiaamethyrin.

Published in:

Chemistry - An Asian Journal, 2015, v. 10, n. 2, p. 329, doi. 10.1002/asia.201403126

By:

Ishimaru, Yoshihiro;
Shimoyama, Naoyuki;
Fujihara, Takashi;
Watanabe, Keigo;
Setsune, Jun ‐ ichiro

Publication type:

Article

Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory.

Published in:

Arabian Journal of Chemistry, 2021, v. 14, n. 2, p. N.PAG, doi. 10.1016/j.arabjc.2020.102927

By:

Tüzün, Burak;
Bhawsar, Jeetendra

Publication type:

Article

Pseudo‐silapnictene and Bis(pseudo‐silapnictene) – Hyperconjugatively Stabilized Heavier Analogues of Imine and Ethane‐1,2‐diimine.

Published in:

European Journal of Inorganic Chemistry, 2025, v. 28, n. 4, p. 1, doi. 10.1002/ejic.202400722

By:

Muhammed, Shahila;
Parameswaran, Pattiyil

Publication type:

Article

Proton transfer between sulfonic acids and various propylamines by density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05624-2

By:

Fedorova, Irina V.;
Safonova, Lyubov P.

Publication type:

Article

Computational study on the prototropic tautomerism between simple oxo-, thio-, carbon-, aza-hydrazones, and their respective azines.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05387-2

By:

Wang, Guixiu;
Han, Qing;
Zhu, Rongxiu

Publication type:

Article

Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05281-x

By:

Silva, Thiago Soares;
Cruz, Állefe Barbosa;
Rodrigues, Karinna Gomes Oliveira;
Pereira, Douglas Henrique

Publication type:

Article

Fisetin and Robinetin antiradical activity under solvent effect: density functional theory study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05223-7

By:

Menacer, Rafik;
Rekkab, Seifeddine;
Kabouche, Zahia

Publication type:

Article

Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05202-y

By:

Abedini, Nastaran;
Kassaee, Mohamad Z.

Publication type:

Article

Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04885-z

By:

Pooventhiran, T.;
Marondedze, Ephraim Felix;
Govender, Penny Poomani;
Bhattacharyya, Utsab;
Rao, D. Jagadeeswara;
Aazam, Elham S.;
Kuthanapillil, Jinesh M.;
E, Tomlal Jose;
Thomas, Renjith

Publication type:

Article

Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04795-0

By:

Hossen, Jewel;
Ali, M. Abbas;
Reza, Sultanur

Publication type:

Article

Identification of new biologically active synthetic molecules: comparative experimental and theoretical studies on the structure-antioxidant activity relationship of cyclic 1,3-ketoamides.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04705-4

By:

Kerbadou, Riad Mustapha;
Hadjadj Aoul, Ratiba;
Benmaati, Aouicha;
Taleb, Assya;
Hacini, Salih;
Habib Zahmani, Hadjira

Publication type:

Article

The any particle molecular orbital/molecular mechanics approach.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4153-x

By:

Rodas, José M.;
Galindo, Johan F.;
Roitberg, Adrian E.;
Reyes, Andrés

Publication type:

Article

Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4′-O-α-L-rhamnopyranoside through a computational study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3959-x

By:

Mendes, Rodrigo A.;
Almeida, Shawan K. C.;
Soares, Iuri N.;
Barboza, Cristina A.;
Freitas, Renato G.;
Brown, Alex;
de Souza, Gabriel L. C.

Publication type:

Article

Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3946-2

By:

Adeniyi, Adebayo A.;
Conradie, Jeanet

Publication type:

Article

Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3381-1

By:

Al-Ansari, Ibrahim

Publication type:

Article

Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism.

Published in:

Journal of Molecular Modeling, 2013, v. 19, n. 9, p. 3851, doi. 10.1007/s00894-013-1921-x

By:

Xue, Yunsheng;
Zheng, Youguang;
Zhang, Ling;
Wu, Wenya;
Yu, Ding;
Liu, Yi

Publication type:

Article