Works matching DE "ORBITAL interaction"

Results: 262

Binding Properties of Small Electrophilic Anions [B6X5]− and [B10X9]− (X=Cl, Br, I): Activation of Small Molecules Based on π‐Backbonding.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 72, p. 1, doi. 10.1002/chem.202302247

By:

Kawa, Sebastian;
Knorke, Harald;
Jin, Jiaye;
Rohdenburg, Markus;
Asmis, Knut R.;
Tonner‐Zech, Ralf;
Bernhardt, Eduard;
Jenne, Carsten;
Finze, Maik;
Warneke, Jonas

Publication type:

Article

Xanthene‐Separated 24 π‐Electron Antiaromatic Rosarin Dimer.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 45, p. 1, doi. 10.1002/chem.202301501

By:

Lee, Seokwon;
Wang, Yuying;
Dutta, Ranjan;
Lee, Chang‐Hee;
Sessler, Jonathan L.;
Kim, Dongho

Publication type:

Article

Synthesis, Structural Characterization, and Bonding of Molecular Heavier Beryllium Chalcogenides.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 44, p. 1, doi. 10.1002/chem.202301418

By:

Czernetzki, Corinna;
Tröster, Tobias;
Endres, Lukas;
Endres, Franziska;
Arrowsmith, Merle;
Gärtner, Annalena;
Fantuzzi, Felipe;
Braunschweig, Holger

Publication type:

Article

High Rates of Quinone‐Alkyne Cycloaddition Reactions are Dictated by Entropic Factors.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 39, p. 1, doi. 10.1002/chem.202300231

By:

Damen, Johannes A. M.;
Escorihuela, Jorge;
Zuilhof, Han;
van Delft, Floris L.;
Albada, Bauke

Publication type:

Article

Coordination versus Insertion: On the Interaction of 5 d‐Transition Metal Carbonyl Clusters with Silver(I).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 34, p. 1, doi. 10.1002/chem.202300908

By:

Sellin, Malte;
Seiler, Matthis;
Krossing, Ingo

Publication type:

Article

Quest of Quadruple Bonding Between Two Main‐Group Atoms in AeB− and AeC (Ae=Ca, Sr, Ba) and the Role of d Orbitals of Heavier Alkaline‐Earth Atoms in Covalent Interactions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 30, p. 1, doi. 10.1002/chem.202300446

By:

Liu, Yu‐qian;
Wang, Meng‐hui;
Yan, Bing;
Li, Lu;
Pan, Sudip;
Cui, Zhong‐hua;
Frenking, Gernot

Publication type:

Article

Substituent Effects in Bioorthogonal Diels--Alder Reactions of 1,2,4,5-Tetrazines.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 29, p. 1, doi. 10.1002/chem.202300345

By:

Houszka, Nicole;
Mikula, Hannes;
Svatunek, Dennis

Publication type:

Article

Secondary Orbital Effect Involving Fluorine is Responsible for Substrate‐Controlled Diastereodivergence in the Catalyzed syn‐aza‐Henry Reaction of α‐Fluoronitroalkanes.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 24, p. 1, doi. 10.1002/chem.202204066

By:

Smajlagic, Ivor;
Johnston, Jeffrey N.;
Dudding, Travis

Publication type:

Article

How Bases Catalyze Diels‐Alder Reactions.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 7, p. 1, doi. 10.1002/chem.202203121

By:

Yu, Song;
Tiekink, Eveline H.;
Vermeeren, Pascal;
Bickelhaupt, F. Matthias;
Hamlin, Trevor A.

Publication type:

Article

Isolation of Elusive Phosphinidene‐Chlorotetrylenes: The Heavier Cyanogen Chloride Analogues.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 54, p. 1, doi. 10.1002/chem.202201242

By:

Nag, Ekta;
Francis, Maria;
Battuluri, Sridhar;
Sinu, Bhavya Bini;
Roy, Sudipta

Publication type:

Article

Modeling Heme Peroxidase: Heme Saddling Facilitates Reactions with Hyperperoxides To Form High‐Valent FeIV‐Oxo Species.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 52, p. 1, doi. 10.1002/chem.202201139

By:

Wu, Chang‐Quan;
Wu, Yi‐Wen;
He, Xuan‐Han;
Hong, Ruo‐Ting;
Lee, Hao‐Chien;
Feng, Kang‐Yen;
Ping‐Yu Chen, Peter

Publication type:

Article

Front Cover: How Ionization Catalyzes Diels‐Alder Reactions (Chem. Eur. J. 40/2022).

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202201619

By:

Vermeeren, Pascal;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

How Ionization Catalyzes Diels–Alder Reactions.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202201620

By:

Vermeeren, Pascal;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

How Ionization Catalyzes Diels‐Alder Reactions.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 40, p. 1, doi. 10.1002/chem.202200987

By:

Vermeeren, Pascal;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 63, p. 15616, doi. 10.1002/chem.202103544

By:

Blokker, Eva;
Sun, Xiaobo;
Poater, Jordi;
van der Schuur, J. Martijn;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Making Aromatic Phosphorus Heterocycles More Basic and Nucleophilic: Synthesis, Characterization and Reactivity of the First Phosphinine Selenide.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 50, p. 12788, doi. 10.1002/chem.202102390

By:

Wossidlo, Friedrich;
Frost, Daniel S.;
Lin, Jinxiong;
Coles, Nathan T.;
Klimov, Katrin;
Weber, Manuela;
Böttcher, Tobias;
Müller, Christian

Publication type:

Article

Factors Controlling the Aluminum(I)‐meta‐Selective C−H Activation in Arenes.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 48, p. 12422, doi. 10.1002/chem.202101944

By:

Cabrera‐Trujillo, Jorge Juan;
Fernández, Israel

Publication type:

Article

Mapping C−H⋅⋅⋅M Interactions in Confined Spaces: (α‐ICyDMe)Au, Ag, Cu Complexes Reveal "Contra‐electrostatic H Bonds" Masquerading as Anagostic Interactions.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 31, p. 8127, doi. 10.1002/chem.202100263

By:

Passos Gomes, Gabriel;
Xu, Guangcan;
Zhu, Xiaolei;
Chamoreau, Lise‐Marie;
Zhang, Yongmin;
Bistri‐Aslanoff, Olivia;
Roland, Sylvain;
Alabugin, Igor V.;
Sollogoub, Matthieu

Publication type:

Article

Chemical Bonding in Homoleptic Carbonyl Cations [M{Fe(CO)5}2]+ (M=Cu, Ag, Au).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 23, p. 6936, doi. 10.1002/chem.202004041

By:

Pan, Sudip;
Gorantla, Sai Manoj N. V. T.;
Parasar, Devaborniny;
Dias, H. V. Rasika;
Frenking, Gernot

Publication type:

Article

Front Cover: The Simplest Model for Doped Poly(3,4‐ethylenedioxythiophene) (PEDOT): Single‐crystalline EDOT Dimer Radical Cation Salts (Chem. Eur. J. 22/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 22, p. 6593, doi. 10.1002/chem.202100351

By:

Kameyama, Ryohei;
Fujino, Tomoko;
Dekura, Shun;
Kawamura, Mitsuaki;
Ozaki, Taisuke;
Mori, Hatsumi

Publication type:

Article

The Simplest Model for Doped Poly(3,4‐ethylenedioxythiophene) (PEDOT): Single‐crystalline EDOT Dimer Radical Cation Salts.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 22, p. 6696, doi. 10.1002/chem.202005333

By:

Kameyama, Ryohei;
Fujino, Tomoko;
Dekura, Shun;
Kawamura, Mitsuaki;
Ozaki, Taisuke;
Mori, Hatsumi

Publication type:

Article

How Oriented External Electric Fields Modulate Reactivity.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 18, p. 5683, doi. 10.1002/chem.202004906

By:

Yu, Song;
Vermeeren, Pascal;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Dimesitylborylethynylated Arenes: Unique Electronic and Photophysical Properties Caused by Ethynediyl (C≡C) Spacers.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 17, p. 5432, doi. 10.1002/chem.202004744

By:

Mishiba, Kentaro;
Tanaka, Yuya;
Akita, Munetaka

Publication type:

Article

Cover Feature: Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement (Chem. Eur. J. 16/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 16, p. 5054, doi. 10.1002/chem.202005344

By:

Vermeeren, Pascal;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias;
Fernández, Israel

Publication type:

Article

Cover Feature: Long‐Range LMCT Coupling in EuIII Coordination Polymers for an Effective Molecular Luminescent Thermometer (Chem. Eur. J. 1/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 1, p. 3, doi. 10.1002/chem.202003722

By:

Kitagawa, Yuichi;
Kumagai, Marina;
Ferreira da Rosa, Pedro Paulo;
Fushimi, Koji;
Hasegawa, Yasuchika

Publication type:

Article

Structures and Chemical Bonding in Antimony(III) Bromide Complexes with Pyridine.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 69, p. 16338, doi. 10.1002/chem.202002261

By:

Prokudina, Yana V.;
Davydova, Elena I.;
Virovets, Alexander;
Stöger, Berthold;
Peresypkina, Eugenia;
Pomogaeva, Anna V.;
Timoshkin, Alexey Y.

Publication type:

Article

Computational Analysis of Mesomerism in para‐Substituted mer‐NCN Pincer Platinum(II) Complexes, Including its Relationships with Hammett σp Substituent Parameters.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 67, p. 15629, doi. 10.1002/chem.202003023

By:

Canty, Allan J.;
Ariafard, Alireza;
Koten, Gerard

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

Understanding the 1,3‐Dipolar Cycloadditions of Allenes.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 50, p. 11529, doi. 10.1002/chem.202000857

By:

Yu, Song;
Vermeeren, Pascal;
Dommelen, Kevin;
Bickelhaupt, F. Matthias;
Hamlin, Trevor A.

Publication type:

Article

Electronic Consequences of Ligand Substitution at Heterometal Centers in Polyoxovanadium Clusters: Controlling the Redox Properties through Heterometal Coordination Number.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 44, p. 9905, doi. 10.1002/chem.201905624

By:

Meyer, Rachel L.;
Anjass, Montaha H.;
Petel, Brittney E.;
Brennessel, William W.;
Streb, Carsten;
Matson, Ellen M.

Publication type:

Article

Supramolecular Assembly of Metal Complexes by (Aryl)I⋅⋅⋅dz2 [PtII] Halogen Bonds.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 34, p. 7692, doi. 10.1002/chem.202001196

By:

Katlenok, Eugene A.;
Haukka, Matti;
Levin, Oleg V.;
Frontera, Antonio;
Kukushkin, Vadim Yu.

Publication type:

Article

Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 17, p. 3884, doi. 10.1002/chem.202000272

By:

Bettens, Tom;
Alonso, Mercedes;
De Proft, Frank;
Hamlin, Trevor A.;
Bickelhaupt, F. Matthias

Publication type:

Article

Electron Sharing and Anion-π Recognition in Molecular Triangular Prisms.

Published in:

Angewandte Chemie, 2013, v. 125, n. 49, p. 13338, doi. 10.1002/ange.201307984

By:

Schneebeli, Severin T.;
Frasconi, Marco;
Liu, Zhichang;
Wu, Yilei;
Gardner, Daniel M.;
Strutt, Nathan L.;
Cheng, Chuyang;
Carmieli, Raanan;
Wasielewski, Michael R.;
Stoddart, J. Fraser

Publication type:

Article

Analysis of UBV-Photometric Observations of the Massive, Early-Type Binary System V729 Cyg (Cyg OB2 No. 5).

Published in:

Astrophysics, 2016, v. 59, n. 1, p. 68, doi. 10.1007/s10511-016-9417-x

By:

Antokhina, E.;
Kumsiashvili, M.;
Chargeishvili, K.

Publication type:

Article

Diels–Alder Reaction as an Indicator of Internal and External Factors Influencing the Rate and Equilibrium: Kinetics, Thermochemistry, Catalysis, and High Pressure. A Review.

Published in:

Doklady Chemistry, 2021, v. 498, n. 1, p. 67, doi. 10.1134/S0012500821050013

By:

Konovalov, A. I.;
Kornilov, D. A.;
Kiselev, V. D.

Publication type:

Article

Unusually Large Effects of Charge‐assisted C−H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of 19F NMR Shifts versus Thermochemistry.

Published in:

ChemistryOpen, 2022, v. 11, n. 12, p. 1, doi. 10.1002/open.202200146

By:

Kaupp, Martin;
Schattenberg, Caspar J.;
Müller, Robert;
Reimann, Marc

Publication type:

Article

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond.

Published in:

ChemistryOpen, 2021, v. 10, n. 4, p. 391, doi. 10.1002/open.202000323

By:

Azevedo Santos, Lucas;
Lubbe, Stephanie C. C.;
Hamlin, Trevor A.;
Ramalho, Teodorico C.;
Matthias Bickelhaupt, F.

Publication type:

Article

Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN−, or NO+).

Published in:

ChemistryOpen, 2020, v. 9, n. 11, p. 1195, doi. 10.1002/open.202000248

By:

Pei, Gerui;
Zhao, Pei;
Xu, Song;
Zhao, Xintian;
Kong, Chuncai;
Yang, Zhimao;
Ehara, Masahiro;
Yang, Tao

Publication type:

Article

Modulation of Conformational Preferences of Heteroaromatic Ethers and Amides through Protonation and Ionization: Charge Effect.

Published in:

ChemistryOpen, 2019, v. 8, n. 7, p. 840, doi. 10.1002/open.201900208

By:

Dai, Wenshuai;
Zhang, Zhe;
Du, Yikui

Publication type:

Article

The interaction of M-BZ, M(H2O)-BZ, M-2BZ and M(H2O)-2BZ (M=Li+, Na+, K+, Mg2+, Ca2+): EDA and ETS-NOCV approaches.

Published in:

European Physical Journal D (EPJ D), 2021, v. 75, n. 1, p. 1, doi. 10.1140/epjd/s10053-020-00008-0

By:

Li, Zhiwei;
Yang, Biao;
Fan, Rujing;
Hu, Yongxin;
Zhu, Heyuan;
Ren, Haisheng;
Ma, Jianyi

Publication type:

Article

Electronic Properties of Stanene Nanoribbon Using Tight Binding Method.

Published in:

Journal of Nanotechnology, 2025, v. 2025, p. 1, doi. 10.1155/jnt/5108226

By:

Faisal, Md Ar Rafiul;
Wong, Yuki;
Alias, Nurul Ezaila;
Tan, Tian Swee;
Lim, Cheng Siong;
Tan, Michael Loong Peng;
Khanna, Virat

Publication type:

Article

Graph neural network for Hamiltonian-based material property prediction.

Published in:

Neural Computing & Applications, 2022, v. 34, n. 6, p. 4625, doi. 10.1007/s00521-021-06616-0

By:

Bai, Hexin;
Chu, Peng;
Tsai, Jeng-Yuan;
Wilson, Nathan;
Qian, Xiaofeng;
Yan, Qimin;
Ling, Haibin

Publication type:

Article

From the quantum breakdown model to the lattice gauge theory.

Published in:

AAPPS Bulletin, 2024, v. 34, n. 1, p. 1, doi. 10.1007/s43673-024-00128-4

By:

Hu, Yu-Min;
Lian, Biao

Publication type:

Article

Tolerance Factor and Cation-Anion Orbital Interactions Differentiating the Polar and Antiferrodistortive Structures of Perovskite Oxides ABO3.

Published in:

Zeitschrift für Anorganische und Allgemeine Chemie, 2015, v. 641, n. 6, p. 1043, doi. 10.1002/zaac.201500058

By:

Myung-Hwan Whangbo;
Gordon, Elijah E.;
Bettis, Jerry L.;
Bussmann-Holder, Annette;
Köhler, Jürgen

Publication type:

Article

Cover Feature: Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies (Chem. Eur. J. 25/2019).

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 25, p. 6249, doi. 10.1002/chem.201900867

By:

Hamlin, Trevor A.;
Levandowski, Brian J.;
Narsaria, Ayush K.;
Houk, Kendall N.;
Bickelhaupt, F. Matthias

Publication type:

Article

Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 25, p. 6342, doi. 10.1002/chem.201900295

By:

Hamlin, Trevor A.;
Levandowski, Brian J.;
Narsaria, Ayush K.;
Houk, Kendall N.;
Bickelhaupt, F. Matthias

Publication type:

Article

Rotating Iron and Titanium Sandwich Complexes.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 20, p. 5070, doi. 10.1002/chem.201704829

By:

Vlahovic, Filip;
Gruden, Maja;
Swart, Marcel

Publication type:

Article

Exploiting the σ-Hole Concept: An Infrared and Raman-Based Characterization of the S⋅⋅⋅O Chalcogen Bond between 2,2,4,4-Tetrafluoro-1,3-dithiethane and Dimethyl Ether.

Published in:

Chemistry - A European Journal, 2017, v. 23, n. 68, p. 17384, doi. 10.1002/chem.201704406

By:

Geboes, Yannick;
De Vleeschouwer, Freija;
De Proft, Frank;
Herrebout, Wouter A.

Publication type:

Article

Tuning the Electronic Coupling and Electron Transfer in Mo2 Donor-Acceptor Systems by Variation of the Bridge Conformation.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 9, p. 3115, doi. 10.1002/chem.201504033

By:

Kang, Mei Ting;
Meng, Miao;
Tan, Ying Ning;
Cheng, Tao;
Liu, Chun Y.

Publication type:

Article

A TD-DFT study of optical properties of TiSiO4 clusters.

Published in:

Optical & Quantum Electronics, 2023, v. 55, n. 1, p. 1, doi. 10.1007/s11082-022-04111-x

By:

Majid, Abdul;
Batool, Amber;
Sandhu, Qurat-ul-Ain;
Alkhedher, Mohammad;
Haider, Sajjad;
Akhtar, Muhammad Saeed

Publication type:

Article