THE NATURE OF THE CHEMICAL BOND. IV. THE ENERGY OF SINGLE BONDS AND THE RELATIVE ELECTRONEGATIVITY OF ATOMS

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33. Jo Onoda, Hiroki Miyazaki, Yoshiaki Sugimoto. Chemical Identification of the Foremost Tip Atom in Atomic Force Microscopy. Nano Letters 2020, 20 (3) , 2000-2004. https://doi.org/10.1021/acs.nanolett.9b05280
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37. Yi Wang, Zhi-Xiang Yu. Symmetric C···H···C Hydrogen Bonds Predicted by Quantum Chemical Calculations. The Journal of Organic Chemistry 2020, 85 (2) , 397-402. https://doi.org/10.1021/acs.joc.9b02407
38. Shuyuan Liu, Wei Li, Sung Wng Kim, Jin-Ho Choi. Decisive Role of Interlayer Ionic Couplings for the Electronic Properties of Two-Dimensional Layered Electrides. The Journal of Physical Chemistry C 2020, 124 (2) , 1398-1404. https://doi.org/10.1021/acs.jpcc.9b09609
39. Runhai Ouyang. Exploiting Ionic Radii for Rational Design of Halide Perovskites. Chemistry of Materials 2020, 32 (1) , 595-604. https://doi.org/10.1021/acs.chemmater.9b04472
40. Han-Gook Cho, Lester Andrews. Infrared Spectra of CH3CN→M, M−η2-(NC)–CH3, CH3–MNC Prepared by Reactions of Laser-Ablated Fe, Ru, and Pt Atoms with Acetonitrile in Excess Argon. Inorganic Chemistry 2019, 58 (23) , 16194-16204. https://doi.org/10.1021/acs.inorgchem.9b02716
41. Candide Champion, Stephen J. Barigye, Wanlei Wei, Zhaomin Liu, Paul Labute, Nicolas Moitessier. Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems. Journal of Chemical Information and Modeling 2019, 59 (11) , 4750-4763. https://doi.org/10.1021/acs.jcim.9b00581
42. Marco Franco-Pérez, José L. Gázquez. Electronegativities of Pauling and Mulliken in Density Functional Theory. The Journal of Physical Chemistry A 2019, 123 (46) , 10065-10071. https://doi.org/10.1021/acs.jpca.9b07468
43. Sukanya Ghosh, Nisha Mammen, Shobhana Narasimhan. Descriptor for the Efficacy of Aliovalent Doping of Oxides and Its Application for the Charging of Supported Au Clusters. The Journal of Physical Chemistry C 2019, 123 (32) , 19794-19805. https://doi.org/10.1021/acs.jpcc.9b06119
44. Yik Ki Au, Hairong Lyu, Yangjian Quan, Zuowei Xie. Catalytic Cascade Dehydrogenative Cross-Coupling of BH/CH and BH/NH: One-Pot Process to Carborano-Isoquinolinone. Journal of the American Chemical Society 2019, 141 (32) , 12855-12862. https://doi.org/10.1021/jacs.9b06204
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46. Klaus A. Moltved, Kasper P. Kepp. The Chemical Bond between Transition Metals and Oxygen: Electronegativity, d-Orbital Effects, and Oxophilicity as Descriptors of Metal–Oxygen Interactions. The Journal of Physical Chemistry C 2019, 123 (30) , 18432-18444. https://doi.org/10.1021/acs.jpcc.9b04317
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82. Mirele B. Pinto, Antonio Lenito Soares, , Andy Mella Orellana, Hélio A. Duarte, and Heitor A. De Abreu . Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations. The Journal of Physical Chemistry A 2017, 121 (12) , 2399-2409. https://doi.org/10.1021/acs.jpca.6b11383
83. Jason S. Fell, Blanton N. Martin, and K. N. Houk . Origins of the Unfavorable Activation and Reaction Energies of 1-Azadiene Heterocycles Compared to 2-Azadiene Heterocycles in Diels–Alder Reactions. The Journal of Organic Chemistry 2017, 82 (4) , 1912-1919. https://doi.org/10.1021/acs.joc.6b02524
84. Peter T. Wolczanski . Flipping the Oxidation State Formalism: Charge Distribution in Organometallic Complexes As Reported by Carbon Monoxide. Organometallics 2017, 36 (3) , 622-631. https://doi.org/10.1021/acs.organomet.6b00820
85. Pengfei Li and Kenneth M. Merz, . Metal Ion Modeling Using Classical Mechanics. Chemical Reviews 2017, 117 (3) , 1564-1686. https://doi.org/10.1021/acs.chemrev.6b00440
86. Jan Kubelka and F. Matthias Bickelhaupt . Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers. The Journal of Physical Chemistry A 2017, 121 (4) , 885-891. https://doi.org/10.1021/acs.jpca.6b12240
87. Caiyun Geng, Jilai Li, Thomas Weiske, Maria Schlangen, Sason Shaik, and Helmut Schwarz . Electrostatic and Charge-Induced Methane Activation by a Concerted Double C–H Bond Insertion. Journal of the American Chemical Society 2017, 139 (4) , 1684-1689. https://doi.org/10.1021/jacs.6b12514
88. Xizheng Wang, Tao Wu, and Michael R. Zachariah . Doped Perovskites To Evaluate the Relationship between Fuel–Oxidizer Thermite Ignition and Bond Energy, Electronegativity, and Oxygen Vacancy. The Journal of Physical Chemistry C 2017, 121 (1) , 147-152. https://doi.org/10.1021/acs.jpcc.6b10571
89. Wenliang Huang and Paula L. Diaconescu . Aromatic C–F Bond Activation by Rare-Earth-Metal Complexes. Organometallics 2017, 36 (1) , 89-96. https://doi.org/10.1021/acs.organomet.6b00661
90. Qi Liu, Hengjiang Cong, and Hexiang Deng . Deciphering the Spatial Arrangement of Metals and Correlation to Reactivity in Multivariate Metal–Organic Frameworks. Journal of the American Chemical Society 2016, 138 (42) , 13822-13825. https://doi.org/10.1021/jacs.6b08724
91. Hyo Jin Gwon, Na-Ri Kang, Yunju Lee, Sung Ok Won, Hye Jung Chang, Ji-Won Choi, Chong-Yun Kang, Seong Keun Kim, Beomjin Kwon, Sahn Nahm, Ju-Young Kim, Jin-Sang Kim, and Seung-Hyub Baek . Enhancement of Mechanical Hardness in SnOxNy with a Dense High-Pressure Cubic Phase of SnO2. Chemistry of Materials 2016, 28 (19) , 7051-7057. https://doi.org/10.1021/acs.chemmater.6b02888
92. Anton O. Oliynyk, Lawrence A. Adutwum, James J. Harynuk, and Arthur Mar . Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis. Chemistry of Materials 2016, 28 (18) , 6672-6681. https://doi.org/10.1021/acs.chemmater.6b02905
93. Kasper P. Kepp . A Quantitative Scale of Oxophilicity and Thiophilicity. Inorganic Chemistry 2016, 55 (18) , 9461-9470. https://doi.org/10.1021/acs.inorgchem.6b01702
94. Qing Zhao, Stanley S. H. Ng, and Heather J. Kulik . Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table. The Journal of Physical Chemistry C 2016, 120 (30) , 17035-17045. https://doi.org/10.1021/acs.jpcc.6b04361
95. Arthur F. Bialon, Thomas Hammerschmidt, and Ralf Drautz . Three-Parameter Crystal-Structure Prediction for sp-d-Valent Compounds. Chemistry of Materials 2016, 28 (8) , 2550-2556. https://doi.org/10.1021/acs.chemmater.5b04299
96. Bayrammurad Saparov and David B. Mitzi . Organic–Inorganic Perovskites: Structural Versatility for Functional Materials Design. Chemical Reviews 2016, 116 (7) , 4558-4596. https://doi.org/10.1021/acs.chemrev.5b00715
97. Weiwei Xie, Elizabeth M. Seibel, and Robert J. Cava . The New Superconductor tP-SrPd2Bi2: Structural Polymorphism and Superconductivity in Intermetallics. Inorganic Chemistry 2016, 55 (7) , 3203-3205. https://doi.org/10.1021/acs.inorgchem.5b02900
98. Thom H. Dunning, , Lu T. Xu, Tyler Y. Takeshita, and Beth A. Lindquist . Insights into the Electronic Structure of Molecules from Generalized Valence Bond Theory. The Journal of Physical Chemistry A 2016, 120 (11) , 1763-1778. https://doi.org/10.1021/acs.jpca.5b12335
99. Martin Rahm and Roald Hoffmann . Distinguishing Bonds. Journal of the American Chemical Society 2016, 138 (11) , 3731-3744. https://doi.org/10.1021/jacs.5b12434
100. Yelin Hu, Florent Boudoire, Iris Hermann-Geppert, Peter Bogdanoff, George Tsekouras, Bongjin Simon Mun, Giuseppino Fortunato, Michael Graetzel, and Artur Braun . Molecular Origin and Electrochemical Influence of Capacitive Surface States on Iron Oxide Photoanodes. The Journal of Physical Chemistry C 2016, 120 (6) , 3250-3258. https://doi.org/10.1021/acs.jpcc.5b08013