Works matching DE "ISODESMIC reactions"

Results: 49

The Fluoride Ion Affinity Revisited: Do We Need the Anchor‐Point Approach?

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 26, p. 1, doi. 10.1002/chem.202404662

By:

Lehmann, Morten;
Balogun, Salimot Natalie;
Reimann, Marc;
Kaupp, Martin

Publication type:

Article

Photoresponsive Hydrogen-Bonded Supramolecular Polymers Based on a Stiff Stilbene Unit.

Published in:

Angewandte Chemie, 2013, v. 125, n. 37, p. 9920, doi. 10.1002/ange.201303496

By:

Xu, Jiang-Fei;
Chen, Yu-Zhe;
Wu, Dayong;
Wu, Li-Zhu;
Tung, Chen-Ho;
Yang, Qing-Zheng

Publication type:

Article

Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02659-z

By:

Abedini, Nastaran;
Kassaee, Mohamad Z.;
Cummings, P. T.

Publication type:

Article

Theoretical Calculations about the Nitro-Substituted Derivatives of Indole as Potential High-Energy-Density Compounds.

Published in:

Polycyclic Aromatic Compounds, 2022, v. 42, n. 5, p. 2118, doi. 10.1080/10406638.2020.1827273

By:

Li, Butong;
Li, Lulin;
Zhu, Junjie

Publication type:

Article

Dependence of the Enthalpy of Formation of Phenols on Molecular Structure – Semiempirical Study.

Published in:

Polycyclic Aromatic Compounds, 2021, v. 41, n. 8, p. 1755, doi. 10.1080/10406638.2019.1696379

By:

Marković, Svetlana;
Redžepović, Izudin;
Furtula, Boris

Publication type:

Article

Computational Studies on the Molecular Stability and Detonation Performance of Nitraminebenzene Derivatives as Novel High-Energy Materials.

Published in:

Polycyclic Aromatic Compounds, 2016, v. 36, n. 5, p. 789, doi. 10.1080/10406638.2015.1053504

By:

Meng, Xiaoli

Publication type:

Article

DFT Studies on a Series of Nitramines Containing Pyridine Ring.

Published in:

Polycyclic Aromatic Compounds, 2014, v. 34, n. 5, p. 588, doi. 10.1080/10406638.2014.918552

By:

Liu, Hui;
Gong, Xuedong

Publication type:

Article

Computational study of nitrogen-rich hexaazaadamantane cage compounds as potential energetic materials.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 4, p. 1, doi. 10.1007/s00894-025-06344-5

By:

Sharma, Anjali;
Guin, Mridula

Publication type:

Article

Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4201-6

By:

Nirwan, Ayushi;
Devi, Alka;
Ghule, Vikas D.

Publication type:

Article

Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3469-7

By:

Chaparro, Diego;
Alí-Torres, Jorge

Publication type:

Article

Stable Carbenes as Structural Components of Partially Saturated Sulfur-Containing Heterocycles.

Published in:

Molecules, 2022, v. 27, n. 5, p. 1458, doi. 10.3390/molecules27051458

By:

Rozhenko, Alexander B.;
Horbenko, Yuliia S.;
Kyrylchuk, Andrii A.;
Zarudnitskii, Evgenij V.;
Mykhaylychenko, Sergiy S.;
Shermolovich, Yuriy G.;
Grafov, Andriy V.

Publication type:

Article

Perturbating Intramolecular Hydrogen Bonds through Substituent Effects or Non-Covalent Interactions.

Published in:

Molecules, 2021, v. 26, n. 12, p. 3556, doi. 10.3390/molecules26123556

By:

Lamsabhi, Al Mokhtar;
Mó, Otilia;
Yáñez, Manuel

Publication type:

Article

Large Stabilization Effects by Intramolecular Beryllium Bonds in Ortho -Benzene Derivatives.

Published in:

Molecules, 2021, v. 26, n. 11, p. 3401, doi. 10.3390/molecules26113401

By:

I-Ting, Tsai;
Montero-Campillo, M. Merced;
Alkorta, Ibon;
Elguero, José;
Yáñez, Manuel

Publication type:

Article

Nitro-, Cyano-, and Methylfuroxans, and Their Bis-Derivatives: From Green Primary to Melt-Cast Explosives.

Published in:

Molecules, 2020, v. 25, n. 24, p. 5836, doi. 10.3390/molecules25245836

By:

Larin, Alexander A.;
Bystrov, Dmitry M.;
Fershtat, Leonid L.;
Konnov, Alexey A.;
Makhova, Nina N.;
Monogarov, Konstantin A.;
Meerov, Dmitry B.;
Melnikov, Igor N.;
Pivkina, Alla N.;
Kiselev, Vitaly G.;
Muravyev, Nikita V.;
Tomisic, Vladislav

Publication type:

Article

On the Basicity of Conjugated Nitrogen Heterocycles in Different Media.

Published in:

European Journal of Organic Chemistry, 2017, v. 2017, n. 30, p. 4475, doi. 10.1002/ejoc.201700749

By:

Lõkov, Märt;
Tshepelevitsh, Sofja;
Heering, Agnes;
Plieger, Paul G.;
Vianello, Robert;
Leito, Ivo

Publication type:

Article

SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.

Published in:

Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 7, p. 841, doi. 10.1007/s10822-021-00402-9

By:

Fındık, Basak Koca;
Haslak, Zeynep Pinar;
Arslan, Evrim;
Aviyente, Viktorya

Publication type:

Article

Theoretical investigation of the heat of formation and detonation performance on 1,1,3,5,5-pentanitro-1,5-bis(difluoramino)-3-azapentane substituted.

Published in:

Journal of Structural Chemistry, 2014, v. 55, n. 5, p. 831, doi. 10.1134/S0022476614050059

By:

Aghabozorgi, F.;
Hamadanian, M.

Publication type:

Article

A case study of antiaromaticity: carbomethoxy cyclopropenyl anion.

Published in:

2019

By:

ALTUN, Zikri;
BLEDA, Erdi Ata;
TRINDLE, Carl

Publication type:

Case Study

Dispersion Forces, Disproportionation, and Stable High-Valent Late Transition Metal Alkyls.

Published in:

Angewandte Chemie International Edition, 2016, v. 55, n. 47, p. 14766, doi. 10.1002/anie.201607360

By:

Liptrot, David J.;
Guo, Jing‐Dong;
Nagase, Shigeru;
Power, Philip P.

Publication type:

Article

Living supramolecular polymerization realized through a biomimetic approach.

Published in:

Nature Chemistry, 2014, v. 6, n. 3, p. 188, doi. 10.1038/nchem.1849

By:

Ogi, Soichiro;
Sugiyasu, Kazunori;
Manna, Swarup;
Samitsu, Sadaki;
Takeuchi, Masayuki

Publication type:

Article

Computational study of substituent effects on gas-phase stabilities of Meisenheimer complexes.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 12, p. 1327, doi. 10.1139/cjc-2014-0582

By:

Nakata, Kazuhide;
Fujio, Mizue;
Siehl, Hans-Ullrich;
Tsuno, Yuho

Publication type:

Article

Substituent effect on N-H bond dissociation enthalpies of carbamates: a theoretical study.

Published in:

Canadian Journal of Chemistry, 2015, v. 93, n. 3, p. 279, doi. 10.1139/cjc-2014-0326

By:

Kaur, Rupinder preet;
Kaur, Damanjit;
Sharma, Ritika

Publication type:

Article

Molecular design and performance prediction of poly-dinitroamino pyrrole compounds as energetic materials.

Published in:

Journal of Chemical Sciences, 2017, v. 129, n. 1, p. 57, doi. 10.1007/s12039-016-1204-z

By:

LI, MEI;
WU, FENG-MIN;
XU, HANG

Publication type:

Article

A computational study on kinetics, mechanism and thermochemistry of gas-phase reactions of 3-hydroxy-2-butanone with OH radicals.

Published in:

Journal of Chemical Sciences, 2014, v. 126, n. 6, p. 1789, doi. 10.1007/s12039-014-0733-6

By:

GOUR, NAND;
GUPTA, SATYENDRA;
MISHRA, BHUPESH;
SINGH, HARI

Publication type:

Article

Dispersion Forces, Disproportionation, and Stable High-Valent Late Transition Metal Alkyls.

Published in:

Angewandte Chemie, 2016, v. 128, n. 47, p. 14986, doi. 10.1002/ange.201607360

By:

Liptrot, David J.;
Guo, Jing ‐ Dong;
Nagase, Shigeru;
Power, Philip P.

Publication type:

Article

σ-Aromaticity in an Unsaturated Ring: Osmapentalene Derivatives Containing a Metallacyclopropene Unit.

Published in:

Angewandte Chemie, 2015, v. 127, n. 10, p. 3145, doi. 10.1002/ange.201411220

By:

Zhu, Congqing;
Zhou, Xiaoxi;
Xing, Hongjie;
An, Ke;
Zhu, Jun;
Xia, Haiping

Publication type:

Article

Computational study of the substituent effects on the gas-phase stabilities of phenylboranylmethyl anions.

Published in:

Pure & Applied Chemistry, 2017, v. 89, n. 11, p. 1685, doi. 10.1515/pac-2017-0408

By:

Kazuhide Nakata;
Mizue Fujio

Publication type:

Article

A computational study of the conformational stability, vibrational spectra, and thermochemical properties of 2,6-dichlorobenzamide, 2-(trifluoromethyl)benzamide, 2-(trifluoromethyl)benzoic acid, and 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Published in:

Zeitschrift für Physikalische Chemie, 2023, v. 237, n. 10, p. 1575, doi. 10.1515/zpch-2023-0204

By:

Espinosa Manrique, Wilfred;
Badenes, María Paula;
Tucceri, María Eugenia

Publication type:

Article

Isolated Cationic Organometallic Nickel(I) Arene Complexes.

Published in:

European Journal of Inorganic Chemistry, 2019, v. 2019, n. 28, p. 3309, doi. 10.1002/ejic.201900467

By:

Schwab, Miriam M.;
Himmel, Daniel;
Kacprzak, Sylwia;
Yassine, Zeinab;
Kratzert, Daniel;
Felbek, Christina;
Weber, Stefan;
Krossing, Ingo

Publication type:

Article

Insights into Different Donor Abilities in Bis(pyrazolyl)pyridinylmethane Transition Metal Complexes.

Published in:

European Journal of Inorganic Chemistry, 2014, v. 2014, n. 13, p. 2296, doi. 10.1002/ejic.201400056

By:

Hoffmann, Alexander;
Flörke, Ulrich;
Herres‐Pawlis, Sonja

Publication type:

Article

Calculated bond dissociation energies and enthalpy of formation of α-amino acid radicals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 9, p. 1, doi. 10.1007/s00214-016-1975-9

By:

Uddin, Kabir M.;
Henry, David J.;
Poirier, Raymond A.;
Warburton, Peter L.

Publication type:

Article

Competition reaction-based prediction of polyamines' stepwise protonation constants: a case study involving 1,4,7,10-tetraazadecane (2,2,2-tet).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1898-5

By:

Adeyinka, Adedapo S.;
Bulling, Bryan W.;
Cukrowski, Ignacy

Publication type:

Article

Structure design and property adjustment of new cage rich-nitrogen pentazolyltetraazacubanes as potential high energy density compounds.

Published in:

Defence Technology, 2020, v. 16, n. 3, p. 705, doi. 10.1016/j.dt.2019.09.014

By:

Qiong Wu;
Gao-jie Yan;
Ze-wu Zhang;
Wei-hua Zhu

Publication type:

Article

Structural Water Stabilizes Protein Motifs in Liquid Protein Phase: The Folding Mechanism of Short β-Sheets Coupled to Phase Transition.

Published in:

International Journal of Molecular Sciences, 2021, v. 22, n. 16, p. 8595, doi. 10.3390/ijms22168595

By:

Papp, Dóra;
Szigyártó, Imola Csilla;
Nordén, Bengt;
Perczel, András;
Beke-Somfai, Tamás

Publication type:

Article

Hyperconjugation‐Driven Isodesmic Reaction of Indoles and Anilines: Reaction Discovery, Mechanism Study, and Antitumor Application.

Published in:

Angewandte Chemie, 2024, v. 136, n. 47, p. 1, doi. 10.1002/ange.202408426

By:

Xiao, Yu‐Qing;
Fang, Kai‐Xin;
Zhang, Zhihan;
Zhang, Chen;
Li, Yu‐Jie;
Wang, Bao‐Cheng;
Zhang, Bin‐Jun;
Jiang, Yu‐Qing;
Zhang, Miao;
Tan, Ying;
Xiao, Wen‐Jing;
Lu, Liang‐Qiu

Publication type:

Article

Palladium‐Catalyzed Enantioselective Isodesmic C−H Iodination of Phenylacetic Weinreb Amides.

Published in:

Angewandte Chemie, 2023, v. 135, n. 20, p. 1, doi. 10.1002/ange.202300905

By:

Wang, Hang;
Zhou, Chunlin;
Gao, Zezhong;
Li, Shangda;
Li, Gang

Publication type:

Article

Evaluation of the Reactivity of Cyclohexanone СН Bonds in Reactions with tert-Butylperoxy Radical by Quantum Chemical Methods.

Published in:

Kinetics & Catalysis, 2021, v. 62, n. 4, p. 479, doi. 10.1134/S0023158421040108

By:

Puchkov, S. V.;
Nepomnyashchikh, Yu. V.

Publication type:

Article

Calculating the rate constant for the NH + CO ⇄ NHCO ⇄ H + NHCO reactions and thermodynamic properties of NHCO.

Published in:

Kinetics & Catalysis, 2015, v. 56, n. 3, p. 245, doi. 10.1134/S0023158415030179

By:

Poskrebyshev, G.

Publication type:

Article

Directing the Self-Assembly Behaviour of Porphyrin-Based Supramolecular Systems.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 15, p. 3773, doi. 10.1002/chem.201605872

By:

van der Weegen, Rob;
Teunissen, Abraham J. P.;
Meijer, E. W.

Publication type:

Article

Influence of Ester versus Amide Linkers on the Supramolecular Polymerization Mechanisms of Planar BODIPY Dyes.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 44, p. 15772, doi. 10.1002/chem.201602592

By:

Rödle, Alexander;
Ritschel, Benedikt;
Mück ‐ Lichtenfeld, Christian;
Stepanenko, Vladimir;
Fernández, Gustavo

Publication type:

Article

Self-Assembly of Coronene Bisimides: Mechanistic Insight and Chiral Amplification.

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 34, p. 11270, doi. 10.1002/chem.201301251

By:

Kulkarni, Chidambar;
Munirathinam, Rajesh;
George, Subi J.

Publication type:

Article

On the Characterization of Intermediates in the Isodesmic Aggregation Pathway of Hen Lysozyme at Alkaline pH.

Published in:

PLoS ONE, 2014, v. 9, n. 1, p. 1, doi. 10.1371/journal.pone.0087256

By:

Ravi, Vijay Kumar;
Swain, Tulsi;
Chandra, Nividh;
Swaminathan, Rajaram

Publication type:

Article

Coupled Cooperative Supramolecular Polymerization: A New Model Applied to the Competing Aggregation Pathways of an Amphiphilic aza‐BODIPY Dye into Spherical and Rod‐Like Aggregates.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 61, p. 16388, doi. 10.1002/chem.201803336

By:

Liu, Yong;
Zhang, Yongjie;
Fennel, Franziska;
Wagner, Wolfgang;
Würthner, Frank;
Chen, Yuanfang;
Chen, Zhijian

Publication type:

Article

Reaction Rate Rules of Intramolecular H-Migration Reaction Class for R I OR II OO·Radicals in Ether Combustion.

Published in:

Molecules, 2024, v. 29, n. 18, p. 4387, doi. 10.3390/molecules29184387

By:

Sun, Xiaohui;
Li, Zerong

Publication type:

Article

Calculating Heat of Formation Values of Energetic Compounds: A Comparative Study.

Published in:

Advances in Physical Chemistry, 2016, p. 1, doi. 10.1155/2016/5082084

By:

Elioff, Michael S.;
Hoy, Jordan;
Bumpus, John A.

Publication type:

Article

Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CFCFCH(O)OCH/CFCFCHOCHO).

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2629-x

By:

Bhattacharjee, Debajyoti;
Mishra, Bhupesh;
Deka, Ramesh

Publication type:

Article

Is 1-nitro-1-triazene a high energy density material?

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2362-x

By:

Chi, Weijie;
Yan, Ting;
Li, Butong

Publication type:

Article

A quantum chemistry study on thermochemical properties of high energy-density endothermic hydrocarbon fuel JP-10.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2183-y

By:

Qin, Xiao-Mei;
Xie, Hu-Jun;
Yue, Lei;
Lu, Xiao-Xing;
Fang, Wen-Jun

Publication type:

Article

Computational studies on the energetic properties of polynitroxanthines.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 4, p. 1, doi. 10.1007/s00894-014-2204-x

By:

Li, Mei;
Xu, Hang;
Wu, Fengmin

Publication type:

Article