Articles citing this paper
Role of Polarization in Halogen Bonds
Timothy Clark A B E , Jane S. Murray C D and Peter Politzer C D
+ Author Affiliations
- Author Affiliations
A Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.
B Centre for Molecular Design, University of Portsmouth, King Henry Building, King Henry I Street, Portsmouth, PO1 2DY, UK.
C CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH 44113, USA.
D Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA.
E Corresponding author. Email: tim.clark@fau.de
Australian Journal of Chemistry 67(3) 451-456 https://doi.org/10.1071/CH13531
Submitted: 2 October 2013 Accepted: 31 October 2013 Published: 28 November 2013
64 articles found in Crossref database.
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Politzer Peter, Murray Jane S.
WIREs Computational Molecular Science. 2015 5(2). p.169
Halogen Bonding I (2014)
6th Heron Island Conference on Reactive Intermediates and Unusual Molecules
Wentrup Curt, Williams Craig
Australian Journal of Chemistry. 2014 67(3). p.317
An ab initio study on chalcogen–chalcogen bond interactions in cyclic (SHX)3 complexes (X=F, Cl, CN, NC, CCH, OH, OCH3, NH2)
Esrafili Mehdi D., Mohammadian-Sabet Fariba
Chemical Physics Letters. 2015 628 p.71
A Model Halogen-Bonded Network as a Potential Tube-like Host for Li+: A DFT Study
Parra Rubén D.
Inorganics. 2023 12(1). p.16
The σ‐Hole Coulombic Interpretation of Trihalide Anion Formation
Clark Timothy,
Murray Jane S., Politzer Peter
ChemPhysChem. 2018 19(22). p.3044
Simulating chalcogen bonding using molecular mechanics: a pseudoatom approach to model ebselen
Fellowes Thomas, White Jonathan M.
Journal of Molecular Modeling. 2022 28(3).
Halogen bonds and σ-holes
Clark Timothy
Faraday Discuss.. 2017 203 p.9
Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts
Cavallo Gabriella,
Murray Jane S.,
Politzer Peter,
Pilati Tullio,
Ursini Maurizio, Resnati Giuseppe
IUCrJ. 2017 4(4). p.411
Noncovalent Bonds through Sigma and Pi-Hole Located on the Same Molecule. Guiding Principles and Comparisons
Zierkiewicz Wiktor,
Michalczyk Mariusz, Scheiner Steve
Molecules. 2021 26(6). p.1740
Enhancement effect of lithium bonding on the strength ofπ-hole interactions in O2S···NCLi···NCX and O2S···CNLi···CNX complexes (X = H, F, CN, OH and CH3)
Esrafili Mehdi D., Mohammadian-Sabet Fariba
Molecular Physics. 2015 113(1). p.95
Interplay between Halogen and Hydrogen Bonds in 2D Self-Assembly on the Gold Surface: A First-Principles Investigation
Lu Yunxiang,
Zhang Shaoze,
Peng Changjun, Liu Honglai
The Journal of Physical Chemistry C. 2017 121(44). p.24707
Spectral and Thermal Characterization of Halogen-Bonded Novel Crystalline Oligo(p-bromoacetophenone formaldehyde)
Chauhan Narendra Pal Singh,
Mozafari Masoud,
Ameta Rakshit,
Punjabi Pinki B., Ameta Suresh C.
The Journal of Physical Chemistry B. 2015 119(7). p.3223
Cooperative effects between tetrel bond and other σ–hole bond interactions: a comparative investigation
Esrafili Mehdi D.,
Nurazar Roghaye, Mohammadian-Sabet Fariba
Molecular Physics. 2015 113(23). p.3703
Crystal Engineering with Iodoethynylnitrobenzenes: A Group of Highly Effective Halogen-Bond Donors
Aakeröy Christer B.,
Wijethunga Tharanga K.,
Desper John, Đaković Marijana
Crystal Growth & Design. 2015 15(8). p.3853
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Murray Jane S.,
Clark Timothy, Resnati Giuseppe
Physical Chemistry Chemical Physics. 2017 19(48). p.32166
σ‐holes and π‐holes: Similarities and differences
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Journal of Computational Chemistry. 2018 39(9). p.464
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Thomas Heike B.,
Hennemann Matthias,
Kibies Patrick,
Hoffgaard Franziska,
Güssregen Stefan,
Hessler Gerhard,
Kast Stefan M., Clark Timothy
Journal of Chemical Information and Modeling. 2017 57(8). p.1907
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Varadwaj Pradeep R.,
Varadwaj Arpita, Marques Helder M.
Crystals. 2020 10(3). p.146
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Gomila Rosa M.,
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International Journal of Molecular Sciences. 2023 24(6). p.5530
Traditional and Ion-Pair Halogen-Bonded Complexes Between Chlorine and Bromine Derivatives and a Nitrogen-Heterocyclic Carbene
Donoso-Tauda Oscar,
Jaque Pablo,
Elguero José, Alkorta Ibon
The Journal of Physical Chemistry A. 2014 118(40). p.9552
Catalytic activation via π-backbonding in halogen bonds
Wang Andrew, Kennepohl Pierre
Faraday Discussions. 2023 244 p.241
Local Structural Changes and Inductive Effects on Ion Conduction in Antiperovskite Solid Electrolytes
Deng Zhi,
Ou Mingyang,
Wan Jing,
Li Shuai,
Li Yuyu,
Zhang Yuanpeng,
Deng Zhe,
Xu Jia,
Qiu Yuegang,
Liu Yi,
Fang Chun,
Li Qing,
Huang Li,
Zhu Jinlong,
Han Songbai,
Han Jiantao, Zhao Yusheng
Chemistry of Materials. 2020 32(20). p.8827
Manifesting Direction-Specific Complexation in [HFIP–H·H2O2]−: Exclusive Formation of a High-Lying Conformation
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Wang Lei,
Cao Wenjin,
Yuan Qinqin,
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The Journal of Physical Chemistry Letters. 2022 13(36). p.8607
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Computational and Theoretical Chemistry. 2021 1199 p.113192
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Geerlings Paul,
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Theoretical Chemistry Accounts. 2024 143(1).
Molecular electrostatic potentials and noncovalent interactions
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WIREs Computational Molecular Science. 2017 7(6).
Interplay between the σ-tetrel bond and σ-halogen bond in PhSiF3⋯4-iodopyridine⋯N-base
Xu Huili,
Cheng Jianbo,
Yang Xin,
Liu Zhenbo,
Bo Xiao, Li Qingzhong
RSC Adv.. 2017 7(35). p.21713
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Journal of Computational Chemistry. 2017 38(32). p.2802
Mathematical modeling and physical reality in noncovalent interactions
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Murray Jane S., Clark Timothy
Journal of Molecular Modeling. 2015 21(3).
The dual role of halogen, chalcogen, and pnictogen atoms as Lewis acid and base: Triangular XBr:SHX:PH2
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International Journal of Quantum Chemistry. 2015 115(22). p.1580
The Nitrogen Bond, or the Nitrogen-Centered Pnictogen Bond: The Covalently Bound Nitrogen Atom in Molecular Entities and Crystals as a Pnictogen Bond Donor
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Compounds. 2022 2(1). p.80
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Journal of Chemical Theory and Computation. 2020 16(7). p.4744
Is the Fluorine in Molecules Dispersive? Is Molecular Electrostatic Potential a Valid Property to Explore Fluorine-Centered Non-Covalent Interactions?
Varadwaj Arpita,
Marques Helder, Varadwaj Pradeep
Molecules. 2019 24(3). p.379
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Varadwaj Arpita,
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Journal of Molecular Modeling. 2015 21(7).
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Esrafili Mehdi D., Mohammadian-Sabet Fariba
Molecular Physics. 2016 114(1). p.83
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Angarov V., Kozuch S.
New Journal of Chemistry. 2018 42(2). p.1413
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Journal of Molecular Modeling. 2018 24(6).
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Tandura S. N.,
Belyaeva V. V.,
Baryshok V. P.,
Gostevsky B. A., Smirnov V. I.
Journal of Structural Chemistry. 2019 60(6). p.932
Comparison of hydrogen bonds, halogen bonds, C H⋯π interactions, and C X⋯π interactions using high-level ab initio methods
Riley Kevin E.,
Ford Carey L., Demouchet Kamirah
Chemical Physics Letters. 2015 621 p.165
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ChemPhysChem. 2017 18(7). p.772
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Murray Jane S., Politzer Peter
Physical Chemistry Chemical Physics. 2018 20(48). p.30076
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Esrafili Mehdi D., Mohammadian-Sabet Fariba
Journal of Molecular Modeling. 2015 21(3).
σ-Holes and Si···N intramolecular interactions
Murray Jane S., Politzer Peter
Journal of Molecular Modeling. 2019 25(4).
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
Mehta Nisha,
Fellowes Thomas,
White Jonathan M., Goerigk Lars
Journal of Chemical Theory and Computation. 2021 17(5). p.2783
Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering (2017)
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Clark Timothy
The Journal of Physical Chemistry A. 2019 123(15). p.3326
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Esrafili Mehdi D., Mohammadian-Sabet Fariba
Molecular Physics. 2015 113(22). p.3559
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Zhang Shaoze,
Lu Yunxiang,
Zhang Yuchen,
Peng Changjun, Liu Honglai
The Journal of Physical Chemistry C. 2017 121(8). p.4451
Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia: competition between halogen and pnicogen bonds
Esrafili Mehdi D., Mohammadirad Nafiseh
Structural Chemistry. 2016 27(3). p.939
Substituent effects on cooperativity of pnicogen bonds
Esrafili Mehdi D.,
Ghanbari Mojhgan, Mohammadian-Sabet Fariba
Journal of Molecular Modeling. 2014 20(9).
π‐Hole Bonds: Boron and Aluminum Lewis Acid Centers
Grabowski Sławomir J.
ChemPhysChem. 2015 16(7). p.1470
Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3
Sagan Filip,
Filas Radosław, Mitoraj Mariusz
Crystals. 2016 6(3). p.28
Noncovalent Forces (2015)
Halogen bonding. The role of the polarizability of the electron-pair donor
Duarte Darío J. R.,
Sosa Gladis L.,
Peruchena Nélida M., Alkorta Ibon
Physical Chemistry Chemical Physics. 2016 18(10). p.7300
Intuitive and counterintuitive noncovalent interactions of aromatic π regions with the hydrogen and the nitrogen of HCN
Murray Jane S.,
Shields Zenaida Peralta-Inga,
Seybold Paul G., Politzer Peter
Journal of Computational Science. 2015 10 p.209
How deeply should we analyze non-covalent interactions?
Clark Timothy
Journal of Molecular Modeling. 2023 29(3).
A comparative study of model halogen-bonded,π-hole-bonded and cationic complexes involving NCX AND H2O (X = F, Cl, Br)
McDowell Sean A.C., Joseph Jerelle A.
Molecular Physics. 2015 113(1). p.16
The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X = F, Cl, and Br)
Oliveira Boaz G.,
Zabardasti Abedin,
Goudarziafshar Hamid, Salehnassaj Maryam
Journal of Molecular Modeling. 2015 21(4).
Anab initiostudy on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X = F, Cl, CCH, COH, CH3, OH, OCH3and NH2)
Esrafili Mehdi D., Akhgarpour Hossein
Molecular Physics. 2016 114(12). p.1847
