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Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity

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Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095
Cite this: J. Am. Chem. Soc. 2007, 129, 35, 10646-10647
Publication Date (Web):August 9, 2007
https://doi.org/10.1021/ja0734086
Copyright © 2007 American Chemical Society
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Abstract

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Computations of activation barriers and reaction energies for 1,3-dipolar cycloadditions by a high-accuracy quantum mechanical method (CBS-QB3) now reveal previously unrecognized quantitative trends in activation barriers. The distortion/interaction theory explains why (1) there is a monotonic decrease of ∼6 kcal/mol in the barrier height along the series oxides, imine, and ylide, for each class of 1,3-dipoles; (2) the corresponding nitrilium and azomethine betaines have almost identical cycloaddition barrier heights; (3) cycloadditions of a given 1,3-dipole with ethylene and acetylene have the same activation energies, in spite of very different reaction thermodynamics and frontier orbital gaps. There is a linear correlation between distortion energies (ΔEd⧧) and the activation barrier (ΔE⧧ = 0.75ΔEd⧧ − 2.9 kcal/mol) that is general for substituted and unsubstituted 1,3-dipoles in these cycloadditions. The energy to distort the 1,3-dipole to the geometry favorable for interaction with the dipolarophile, that is, the transition state geometry, rather than frontier molecular orbital (FMO) interactions or reaction thermodynamics, controls reactivity. Interaction energies between the 1,3-dipole and the dipolarophile differentiate dipolarophile reactivity, and FMO interactions influence this.

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Complete ref 5, Tables S1−S3, Figures S1 and S2, absolute energies, and Cartesian coordinates. This material is available free of charge via the Internet at http://pubs.acs.org.

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  149. Matthias Müller, Cäcilia Maichle-Mössmer, and Holger F. Bettinger . Boryl Azides in 1,3-Dipolar Cycloadditions. The Journal of Organic Chemistry 2014, 79 (12) , 5478-5483. DOI: 10.1021/jo500549m.
  150. Debashis Sahu, Santu Dey, Tanmaya Pathak, and Bishwajit Ganguly . Regioselectivity of Vinyl Sulfone Based 1,3-Dipolar Cycloaddition Reactions with Sugar Azides by Computational and Experimental Studies. Organic Letters 2014, 16 (8) , 2100-2103. DOI: 10.1021/ol500461s.
  151. Song Liu, Yu Lei, Xiaotian Qi, and Yu Lan . Reactivity for the Diels–Alder Reaction of Cumulenes: A Distortion-Interaction Analysis along the Reaction Pathway. The Journal of Physical Chemistry A 2014, 118 (14) , 2638-2645. DOI: 10.1021/jp411914u.
  152. Aaron G. Green, Peng Liu, Craig A. Merlic, and K. N. Houk . Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C–H Borylation of Substituted Arenes and 5-Membered Heterocycles. Journal of the American Chemical Society 2014, 136 (12) , 4575-4583. DOI: 10.1021/ja411699u.
  153. Adam E. Goetz and Neil K. Garg . Enabling the Use of Heterocyclic Arynes in Chemical Synthesis. The Journal of Organic Chemistry 2014, 79 (3) , 846-851. DOI: 10.1021/jo402723e.
  154. Xin Hong, Yong Liang, and K. N. Houk . Mechanisms and Origins of Switchable Chemoselectivity of Ni-Catalyzed C(aryl)–O and C(acyl)–O Activation of Aryl Esters with Phosphine Ligands. Journal of the American Chemical Society 2014, 136 (5) , 2017-2025. DOI: 10.1021/ja4118413.
  155. Phillip P. Painter, Ryan P. Pemberton, Bonnie M. Wong, Krystina C. Ho, and Dean J. Tantillo . The Viability of Nitrone–Alkene (3 + 2) Cycloadditions in Alkaloid Biosynthesis. The Journal of Organic Chemistry 2014, 79 (1) , 432-435. DOI: 10.1021/jo402487d.
  156. Marie S. T. Morin, Daniel J. St-Cyr, Bruce A. Arndtsen, Elizabeth H. Krenske, and K. N. Houk . Modular Mesoionics: Understanding and Controlling Regioselectivity in 1,3-Dipolar Cycloadditions of Münchnone Derivatives. Journal of the American Chemical Society 2013, 135 (46) , 17349-17358. DOI: 10.1021/ja406833q.
  157. Dandamudi Usharani, David C. Lacy, A. S. Borovik, and Sason Shaik . Dichotomous Hydrogen Atom Transfer vs Proton-Coupled Electron Transfer During Activation of X–H Bonds (X = C, N, O) by Nonheme Iron–Oxo Complexes of Variable Basicity. Journal of the American Chemical Society 2013, 135 (45) , 17090-17104. DOI: 10.1021/ja408073m.
  158. Fang Liu, Robert S. Paton, Seonah Kim, Yong Liang, and K. N. Houk . Diels–Alder Reactivities of Strained and Unstrained Cycloalkenes with Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis. Journal of the American Chemical Society 2013, 135 (41) , 15642-15649. DOI: 10.1021/ja408437u.
  159. Dominik S. Allgäuer, Peter Mayer, and Herbert Mayr . Nucleophilicity Parameters of Pyridinium Ylides and Their Use in Mechanistic Analyses. Journal of the American Chemical Society 2013, 135 (40) , 15216-15224. DOI: 10.1021/ja407885h.
  160. Marcin Stępień . Anomalous Stereoselectivity in the Wittig Reaction: The Role of Steric Interactions. The Journal of Organic Chemistry 2013, 78 (18) , 9512-9516. DOI: 10.1021/jo401654f.
  161. David N. Kamber, Lidia A. Nazarova, Yong Liang, Steven A. Lopez, David M. Patterson, Hui-Wen Shih, K. N. Houk, and Jennifer A. Prescher . Isomeric Cyclopropenes Exhibit Unique Bioorthogonal Reactivities. Journal of the American Chemical Society 2013, 135 (37) , 13680-13683. DOI: 10.1021/ja407737d.
  162. Deepa Devarajan, Charles E. Doubleday, and Daniel H. Ess . Theory of Divalent Main Group H2 Activation: Electronics and Quasiclassical Trajectories. Inorganic Chemistry 2013, 52 (15) , 8820-8833. DOI: 10.1021/ic4010399.
  163. Ramanan Rajeev and Raghavan B. Sunoj . Mechanism and Stereoselectivity of Biologically Important Oxygenation Reactions of the 7-Dehydrocholesterol Radical. The Journal of Organic Chemistry 2013, 78 (14) , 7023-7029. DOI: 10.1021/jo4008496.
  164. Gavin O. Jones, Ali Al Somaa, Jeannette M. O’Brien, Hassan Albishi, Hamid A. Al-Megren, Abdullah M. Alabdulrahman, Fares D. Alsewailem, James L. Hedrick, Julia E. Rice, and Hans W. Horn . Computational Investigations on Base-Catalyzed Diaryl Ether Formation. The Journal of Organic Chemistry 2013, 78 (11) , 5436-5443. DOI: 10.1021/jo400550c.
  165. Olalla Nieto Faza, Carlos Silva López, and Israel Fernández . Noyori Hydrogenation: Aromaticity, Synchronicity, and Activation Strain Analysis. The Journal of Organic Chemistry 2013, 78 (11) , 5669-5676. DOI: 10.1021/jo400837n.
  166. Rojita Sharma and Lawrence J. Williams . Oxetan-3-ones from Allenes via Spirodiepoxides. Organic Letters 2013, 15 (9) , 2202-2205. DOI: 10.1021/ol400749e.
  167. Lufeng Zou, Robert S. Paton, Albert Eschenmoser, Timothy R. Newhouse, Phil S. Baran, and K. N. Houk . Enhanced Reactivity in Dioxirane C–H Oxidations via Strain Release: A Computational and Experimental Study. The Journal of Organic Chemistry 2013, 78 (8) , 4037-4048. DOI: 10.1021/jo400350v.
  168. Larry M. Wolf and Scott E. Denmark . A Theoretical Investigation on the Mechanism and Stereochemical Course of the Addition of (E)-2-Butenyltrimethylsilane to Acetaldehyde by Electrophilic and Nucleophilic Activation. Journal of the American Chemical Society 2013, 135 (12) , 4743-4756. DOI: 10.1021/ja311889v.
  169. Steven A. Lopez and K. N. Houk . Alkene Distortion Energies and Torsional Effects Control Reactivities, and Stereoselectivities of Azide Cycloadditions to Norbornene and Substituted Norbornenes. The Journal of Organic Chemistry 2013, 78 (5) , 1778-1783. DOI: 10.1021/jo301267b.
  170. Steven A. Lopez, Morton E. Munk, and K. N. Houk . Mechanisms and Transition States of 1,3-Dipolar Cycloadditions of Phenyl Azide with Enamines: A Computational Analysis. The Journal of Organic Chemistry 2013, 78 (4) , 1576-1582. DOI: 10.1021/jo302695n.
  171. Hao Wang, Pankaj Jain, Jon C. Antilla, and K. N. Houk . Origins of Stereoselectivities in Chiral Phosphoric Acid Catalyzed Allylborations and Propargylations of Aldehydes. The Journal of Organic Chemistry 2013, 78 (3) , 1208-1215. DOI: 10.1021/jo302787m.
  172. Brian Gold, Gregory B. Dudley, and Igor V. Alabugin . Moderating Strain without Sacrificing Reactivity: Design of Fast and Tunable Noncatalyzed Alkyne–Azide Cycloadditions via Stereoelectronically Controlled Transition State Stabilization. Journal of the American Chemical Society 2013, 135 (4) , 1558-1569. DOI: 10.1021/ja3114196.
  173. Yuta Takano, Shota Obuchi, Naomi Mizorogi, Raúl García, M. Ángeles Herranz, Marc Rudolf, Dirk M. Guldi, Nazario Martín, Shigeru Nagase, and Takeshi Akasaka . An Endohedral Metallofullerene as a Pure Electron Donor: Intramolecular Electron Transfer in Donor–Acceptor Conjugates of [email protected] and 11,11,12,12-Tetracyano-9,10-anthra-p-quinodimethane (TCAQ). Journal of the American Chemical Society 2012, 134 (47) , 19401-19408. DOI: 10.1021/ja307341g.
  174. Yong Liang, Joel L. Mackey, Steven A. Lopez, Fang Liu, and K. N. Houk . Control and Design of Mutual Orthogonality in Bioorthogonal Cycloadditions. Journal of the American Chemical Society 2012, 134 (43) , 17904-17907. DOI: 10.1021/ja309241e.
  175. Tongxiang Lu, Mark A. Porterfield, and Steven E. Wheeler . Explaining the Disparate Stereoselectivities of N-Oxide Catalyzed Allylations and Propargylations of Aldehydes. Organic Letters 2012, 14 (20) , 5310-5313. DOI: 10.1021/ol302493d.
  176. Sarah M. Bronner, Joel L. Mackey, K. N. Houk, and Neil K. Garg . Steric Effects Compete with Aryne Distortion To Control Regioselectivities of Nucleophilic Additions to 3-Silylarynes. Journal of the American Chemical Society 2012, 134 (34) , 13966-13969. DOI: 10.1021/ja306723r.
  177. Serge I. Gorelsky . Reactivity and Regioselectivity of Palladium-Catalyzed Direct Arylation in Noncooperative and Cooperative Processes. Organometallics 2012, 31 (13) , 4631-4634. DOI: 10.1021/om300230b.
  178. Elizabeth H. Krenske, Emma W. Perry, Steven V. Jerome, Thomas J. Maimone, Phil S. Baran, and K. N. Houk . Why a Proximity-Induced Diels–Alder Reaction Is So Fast. Organic Letters 2012, 14 (12) , 3016-3019. DOI: 10.1021/ol301083q.
  179. Deepa Devarajan and Daniel H. Ess . Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?. Inorganic Chemistry 2012, 51 (11) , 6367-6375. DOI: 10.1021/ic3006426.
  180. Marc Garcia-Borràs, Adrian Romero-Rivera, Sílvia Osuna, Josep M. Luis, Marcel Swart, and Miquel Solà . The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes. Journal of Chemical Theory and Computation 2012, 8 (5) , 1671-1683. DOI: 10.1021/ct300044x.
  181. Tongxiang Lu, Rongxiu Zhu, Yi An, and Steven E. Wheeler . Origin of Enantioselectivity in the Propargylation of Aromatic Aldehydes Catalyzed by Helical N-Oxides. Journal of the American Chemical Society 2012, 134 (6) , 3095-3102. DOI: 10.1021/ja209241n.
  182. Serge I. Gorelsky . Tuning the Regioselectivity of Palladium-Catalyzed Direct Arylation of Azoles by Metal Coordination. Organometallics 2012, 31 (3) , 794-797. DOI: 10.1021/om2012612.
  183. Elizabeth H. Krenske, Edwin C. Davison, Ian T. Forbes, Jacqueline A. Warner, Adrian L. Smith, Andrew B. Holmes, and K. N. Houk . Reverse Cope Elimination of Hydroxylamines and Alkenes or Alkynes: Theoretical Investigation of Tether Length and Substituent Effects. Journal of the American Chemical Society 2012, 134 (4) , 2434-2441. DOI: 10.1021/ja211568k.
  184. Melissa L. McIntosh, Ryne C. Johnston, Ommidala Pattawong, Bradley O. Ashburn, Michael R. Naffziger, Paul Ha-Yeon Cheong, and Rich G. Carter . Synthesis and Computational Analysis of Densely Functionalized Triazoles Using o-Nitrophenylalkynes. The Journal of Organic Chemistry 2012, 77 (2) , 1101-1112. DOI: 10.1021/jo202467k.
  185. Brian Gold, Nikolay E. Shevchenko, Natalie Bonus, Gregory B. Dudley, and Igor V. Alabugin . Selective Transition State Stabilization via Hyperconjugative and Conjugative Assistance: Stereoelectronic Concept for Copper-Free Click Chemistry. The Journal of Organic Chemistry 2012, 77 (1) , 75-89. DOI: 10.1021/jo201434w.
  186. Serge I. Gorelsky, David Lapointe, and Keith Fagnou . Analysis of the Palladium-Catalyzed (Aromatic)C–H Bond Metalation–Deprotonation Mechanism Spanning the Entire Spectrum of Arenes. The Journal of Organic Chemistry 2012, 77 (1) , 658-668. DOI: 10.1021/jo202342q.
  187. Yu Lan, Lufeng Zou, Yang Cao, and K. N. Houk . Computational Methods To Calculate Accurate Activation and Reaction Energies of 1,3-Dipolar Cycloadditions of 24 1,3-Dipoles. The Journal of Physical Chemistry A 2011, 115 (47) , 13906-13920. DOI: 10.1021/jp207563h.
  188. Heidi M. Muchall . Computational Insight into the Carbenic Character of Nitrilimines from a Reactivity Perspective. The Journal of Physical Chemistry A 2011, 115 (46) , 13694-13705. DOI: 10.1021/jp208510d.
  189. Kerry Gilmore and Igor V. Alabugin . Cyclizations of Alkynes: Revisiting Baldwin’s Rules for Ring Closure. Chemical Reviews 2011, 111 (11) , 6513-6556. DOI: 10.1021/cr200164y.
  190. Reyna K. V. Lim and Qing Lin . Photoinducible Bioorthogonal Chemistry: A Spatiotemporally Controllable Tool to Visualize and Perturb Proteins in Live Cells. Accounts of Chemical Research 2011, 44 (9) , 828-839. DOI: 10.1021/ar200021p.
  191. Igor V. Alabugin, Kerry Gilmore, and Mariappan Manoharan . Rules for Anionic and Radical Ring Closure of Alkynes. Journal of the American Chemical Society 2011, 133 (32) , 12608-12623. DOI: 10.1021/ja203191f.
  192. Rong-Zhen Liao and Fahmi Himo . Theoretical Study of the Chemoselectivity of Tungsten-Dependent Acetylene Hydratase. ACS Catalysis 2011, 1 (8) , 937-944. DOI: 10.1021/cs200242m.
  193. Zhong-Ke Yao and Zhi-Xiang Yu . Mechanisms of the Thermal Cyclotrimerizations of Fluoro- and Chloroacetylenes: Density Functional Theory Investigation and Intermediate Trapping Experiments. Journal of the American Chemical Society 2011, 133 (28) , 10864-10877. DOI: 10.1021/ja2021476.
  194. Yu Lan, Steven E. Wheeler, and K. N. Houk . Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study. Journal of Chemical Theory and Computation 2011, 7 (7) , 2104-2111. DOI: 10.1021/ct200293w.
  195. Asha M. D’Souza, Nadia Spiccia, Jose Basutto, Pawel Jokisz, Leon S.-M. Wong, Adam G. Meyer, Andrew B. Holmes, Jonathan M. White, and John H. Ryan. 1,3-Dipolar Cycloaddition−Decarboxylation Reactions of an Azomethine Ylide with Isatoic Anhydrides: Formation of Novel Benzodiazepinones. Organic Letters 2011, 13 (3) , 486-489. DOI: 10.1021/ol102824k.
  196. Yu Lan and K. N. Houk. Mechanism and Stereoselectivity of the Stepwise 1,3-Dipolar Cycloadditions between a Thiocarbonyl Ylide and Electron-Deficient Dipolarophiles: A Computational Investigation. Journal of the American Chemical Society 2010, 132 (50) , 17921-17927. DOI: 10.1021/ja108432b.
  197. G-Yoon J. Im, Sarah M. Bronner, Adam E. Goetz, Robert S. Paton, Paul H.-Y. Cheong, K. N. Houk, and Neil K. Garg. Indolyne Experimental and Computational Studies: Synthetic Applications and Origins of Selectivities of Nucleophilic Additions. Journal of the American Chemical Society 2010, 132 (50) , 17933-17944. DOI: 10.1021/ja1086485.
  198. Daniel H. Ess, William A. Goddard, III, and Roy A. Periana . Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions. Organometallics 2010, 29 (23) , 6459-6472. DOI: 10.1021/om100879y.
  199. İsa Değirmenci, Şükrü Eren and Viktorya Aviyente, Bart De Sterck, Karen Hemelsoet, Veronique Van Speybroeck and Michel Waroquier. Modeling the Solvent Effect on the Tacticity in the Free Radical Polymerization of Methyl Methacrylate. Macromolecules 2010, 43 (13) , 5602-5610. DOI: 10.1021/ma100608g.
  200. Daniel J. St-Cyr, Marie S. T. Morin, Francine Bélanger-Gariépy, Bruce A. Arndtsen, Elizabeth H. Krenske and K. N. Houk . Phospha-Münchnones: Electronic Structures and 1,3-Dipolar Cycloadditions. The Journal of Organic Chemistry 2010, 75 (12) , 4261-4273. DOI: 10.1021/jo1008383.
  201. Benoit Braida, Christof Walter, Bernd Engels and Philippe C. Hiberty . A Clear Correlation between the Diradical Character of 1,3-Dipoles and Their Reactivity toward Ethylene or Acetylene. Journal of the American Chemical Society 2010, 132 (22) , 7631-7637. DOI: 10.1021/ja100512d.
  202. Daniel T. Gryko, Maciej K. Rogacki, Jan Klajn, Michał Gałęzowski, Dorota K. Stȩpień and Michał K. Cyrański. Unprecedented 1,3-Dipolar Cycloaddition: From 1,4,5,8-Naphthalene Bisimides to a New Heterocyclic Skeleton. Organic Letters 2010, 12 (9) , 2020-2023. DOI: 10.1021/ol1005032.
  203. Lai Xu, Charles E. Doubleday and K. N. Houk. Dynamics of 1,3-Dipolar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity. Journal of the American Chemical Society 2010, 132 (9) , 3029-3037. DOI: 10.1021/ja909372f.
  204. Maxim L. Kuznetsov, Vadim Yu. Kukushkin and Armando J. L. Pombeiro . Comparative Theoretical Study of 1,3-Dipolar Cycloadditions of Allyl-Anion Type Dipoles to Free and Pt-Bound Nitriles. The Journal of Organic Chemistry 2010, 75 (5) , 1474-1490. DOI: 10.1021/jo902415d.
  205. Saron Catak, Matthias D’hooghe, Norbert De Kimpe, Michel Waroquier and Veronique Van Speybroeck . Intramolecular π−π Stacking Interactions in 2-Substituted N,N-Dibenzylaziridinium Ions and Their Regioselectivity in Nucleophilic Ring-Opening Reactions. The Journal of Organic Chemistry 2010, 75 (3) , 885-896. DOI: 10.1021/jo902493w.
  206. Paul H.-Y. Cheong, Robert S. Paton, Sarah M. Bronner, G-Yoon J. Im, Neil K. Garg and K. N. Houk. Indolyne and Aryne Distortions and Nucleophilic Regioselectivites. Journal of the American Chemical Society 2010, 132 (4) , 1267-1269. DOI: 10.1021/ja9098643.
  207. Shao-Liang Zheng, Yizhong Wang, Zhipeng Yu, Qing Lin and Philip Coppens. Direct Observation of a Photoinduced Nonstabilized Nitrile Imine Structure in the Solid State. Journal of the American Chemical Society 2009, 131 (50) , 18036-18037. DOI: 10.1021/ja9094523.
  208. Alexander Paasche, Mario Arnone, Reinhold F. Fink, Tanja Schirmeister and Bernd Engels . Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages. The Journal of Organic Chemistry 2009, 74 (15) , 5244-5249. DOI: 10.1021/jo900505q.
  209. Elizabeth H. Krenske, William A. Pryor and K. N. Houk . Mechanism of SH2 Reactions of Disulfides: Frontside vs Backside, Stepwise vs Concerted. The Journal of Organic Chemistry 2009, 74 (15) , 5356-5360. DOI: 10.1021/jo900834m.
  210. Franziska Schoenebeck, Daniel H. Ess, Gavin O. Jones and K. N. Houk. Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study. Journal of the American Chemical Society 2009, 131 (23) , 8121-8133. DOI: 10.1021/ja9003624.
  211. Amy E. Hayden and K. N. Houk. Transition State Distortion Energies Correlate with Activation Energies of 1,4-Dihydrogenations and Diels−Alder Cycloadditions of Aromatic Molecules. Journal of the American Chemical Society 2009, 131 (11) , 4084-4089. DOI: 10.1021/ja809142x.
  212. Paolo Quadrelli, Silvano Romano, Andrea Piccanello and Pierluigi Caramella . The Remarkable Cis Effect in the Ene Reactions of Nitrosocarbonyl Intermediates. The Journal of Organic Chemistry 2009, 74 (6) , 2301-2310. DOI: 10.1021/jo801641j.
  213. Daniel H. Ess. Distortion, Interaction, and Conceptual DFT Perspectives of MO4−Alkene (M = Os, Re, Tc, Mn) Cycloadditions. The Journal of Organic Chemistry 2009, 74 (4) , 1498-1508. DOI: 10.1021/jo802189w.
  214. Yu-hong Lam, Paul Ha-Yeon Cheong, José M. Blasco Mata, Steven J. Stanway, Véronique Gouverneur and K. N. Houk. Diels−Alder Exo Selectivity in Terminal-Substituted Dienes and Dienophiles: Experimental Discoveries and Computational Explanations. Journal of the American Chemical Society 2009, 131 (5) , 1947-1957. DOI: 10.1021/ja8079548.
  215. Daniel H. Ess, Steven M. Bischof, Jonas Oxgaard, Roy A. Periana and William A. Goddard, III. . Transition State Energy Decomposition Study of Acetate-Assisted and Internal Electrophilic Substitution C−H Bond Activation by (acac-O,O)2Ir(X) Complexes (X = CH3COO, OH). Organometallics 2008, 27 (24) , 6440-6445. DOI: 10.1021/om8006568.
  216. Donald G. Truhlar (Associate Editor). Molecular Modeling of Complex Chemical Systems. Journal of the American Chemical Society 2008, 130 (50) , 16824-16827. DOI: 10.1021/ja808927h.
  217. Daniel H. Ess and K. N. Houk. Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models. Journal of the American Chemical Society 2008, 130 (31) , 10187-10198. DOI: 10.1021/ja800009z.
  218. Elizabeth H. Krenske, K. N. Houk, Bruce A. Arndtsen and Daniel J. St. Cyr. Cyclic 1,3-Dipoles or Acyclic Phosphonium Ylides? Electronic Characterization of “Montréalones”. Journal of the American Chemical Society 2008, 130 (31) , 10052-10053. DOI: 10.1021/ja802646f.
  219. Daniel H. Ess,, Gavin O. Jones, and, K. N. Houk. Transition States of Strain-Promoted Metal-Free Click Chemistry:  1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes. Organic Letters 2008, 10 (8) , 1633-1636. DOI: 10.1021/ol8003657.
  220. Gavin O. Jones and, K. N. Houk. Predictions of Substituent Effects in Thermal Azide 1,3-Dipolar Cycloadditions:  Implications for Dynamic Combinatorial (Reversible) and Click (Irreversible) Chemistry. The Journal of Organic Chemistry 2008, 73 (4) , 1333-1342. DOI: 10.1021/jo702295d.
  221. Pascal Vermeeren, Xiaobo Sun, F. Matthias Bickelhaupt. Arylic C–X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends. Scientific Reports 2018, 8 (1) DOI: 10.1038/s41598-018-28998-3.
  222. Maryam Anafcheh, Fereshteh Naderi, Mansour Zahedi. Thiozonation and thiozonolysis of triatomic sulfur (S3) on the C70 fullerene: a DFT study. Structural Chemistry 2018, 29 (5) , 1299-1306. DOI: 10.1007/s11224-018-1111-7.
  223. Yuan-Ye Jiang, Ben Hu, Zhong-Yan Xu, Rui-Xue Zhang, Tian-Tian Liu, Siwei Bi. Boron Ester-Catalyzed Amidation of Carboxylic Acids with Amines: Mechanistic Rationale by Computational Study. Chemistry - An Asian Journal 2018, 480 DOI: 10.1002/asia.201800797.
  224. Masayuku Nakagaki, Antoine Baceiredo, Tsuyoshi Kato, Shigeyoshi Sakaki. Reversible Oxidative Addition/Reductive Elimination of a Si−H Bond with Base-Stabilized Silylenes: A Theoretical Insight. Chemistry - A European Journal 2018, 24 (44) , 11377-11385. DOI: 10.1002/chem.201801369.
  225. Ahmad Reza Oliaey, Abolfazl Shiroudi, Ehsan Zahedi, Michael S. Deleuze. Theoretical study on the elimination kinetics in the gas phase of allyl methyl compounds. Monatshefte für Chemie - Chemical Monthly 2018, 149 (8) , 1389-1400. DOI: 10.1007/s00706-018-2184-0.
  226. Jing Li, Zhishan Su, Junming Wang, Changwei Hu. Mechanistic investigations on asymmetric N-H insertion of amines catalyzed by palladium-chiral guanidine complex. Journal of Catalysis 2018, 364, 426-436. DOI: 10.1016/j.jcat.2018.06.005.
  227. Ken Sakata. Force constant decomposition for penta-coordinated XH 3 Cl 2- (X = C, Si, Ge) structures. Journal of Computational Chemistry 2018, 39 (20) , 1544-1550. DOI: 10.1002/jcc.25226.
  228. Zhishan Su, Yini Zuo, Changwei Hu. Theoretical Investigation on Direct Vinylogous Aldol Reaction of Isatin Catalyzed by Chiral- N , N' -dioxide Sc(III) Complex. Molecular Catalysis 2018, 453, 22-30. DOI: 10.1016/j.mcat.2018.04.025.
  229. Diana Yepes, Pablo Jaque, Israel Fernández. Hydrogenation of Multiple Bonds by Geminal Aminoborane-Based Frustrated Lewis Pairs. Chemistry - A European Journal 2018, 24 (35) , 8833-8840. DOI: 10.1002/chem.201800864.
  230. Trevor A. Hamlin, Marcel Swart, F. Matthias Bickelhaupt. Nucleophilic Substitution (S N 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent. ChemPhysChem 2018, 19 (11) , 1315-1330. DOI: 10.1002/cphc.201701363.
  231. Stefano Santoro, Fahmi Himo. Mechanism and selectivity of rhodium-catalyzed CH bond arylation of indoles. International Journal of Quantum Chemistry 2018, 118 (9) , e25526. DOI: 10.1002/qua.25526.
  232. Afsaneh Asr, Saeedreza Emamian, Mehran Aghaie, Hossein Aghaie. [3+2] cycloaddition reaction between CF 3 -substituted thiocarbonyl ylides and thioketones: Exploration of regioselectivity and mechanistic aspects using Molecular Electron Density Theory. Journal of Fluorine Chemistry 2018, 209, 14-22. DOI: 10.1016/j.jfluchem.2018.02.006.
  233. Trevor A. Hamlin, Bas van Beek, Lando P. Wolters, F. Matthias Bickelhaupt. Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects. Chemistry - A European Journal 2018, 24 (22) , 5927-5938. DOI: 10.1002/chem.201706075.
  234. Israel Fernández. Understanding the Reactivity of Fullerenes Through the Activation Strain Model. European Journal of Organic Chemistry 2018, 2018 (12) , 1394-1402. DOI: 10.1002/ejoc.201701626.
  235. Uroš Grošelj, Jurij Svete, Hamad H. Al Mamari, Franc Požgan, Bogdan Štefane. Metal-catalyzed [3+2] cycloadditions of azomethine imines. Chemistry of Heterocyclic Compounds 2018, 54 (3) , 214-240. DOI: 10.1007/s10593-018-2258-2.
  236. Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi, Nazanin Noroozi-Shad. Understanding the thermodynamic and kinetic performances of the substituted phosphorus ylides as a new class of compounds in carbon dioxide activation. Energy 2018, 145, 329-337. DOI: 10.1016/j.energy.2017.12.149.
  237. Vasiliy A. Bakulev, Tetyana Beryozkina, Joice Thomas, Wim Dehaen. The Rich Chemistry Resulting from the 1,3-Dipolar Cycloaddition Reactions of Enamines and Azides. European Journal of Organic Chemistry 2018, 2018 (3) , 262-294. DOI: 10.1002/ejoc.201701031.
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