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Pure Appl. Chem., 1999, Vol. 71, No. 10, pp. 1919-1981

http://dx.doi.org/10.1351/pac199971101919

ORGANIC CHEMISTRY DIVISION
COMMISSION ON PHYSICAL ORGANIC CHEMISTRY

Glossary of terms used in theoretical organic chemistry

V. I. Minkin

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  • Notario Rafael, Roux María Victoria, Ros Francisco, Emel’yanenko Vladimir N., Verevkin Sergey P.: Experimental and computational thermochemical study of 1,3,5-trimethyl-, 1,5,5-trimethyl-, and 1,3,5,5-tetramethyl-barbituric acids. The Journal of Chemical Thermodynamics 2014. <http://dx.doi.org/10.1016/j.jct.2014.01.023>
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  • Sharma Manisha, Maheshwari Arti, Bindal Nitin: A Novel Procedure to Synthesize 3-Chloro-1-(4a,10b-diazaphenanthrene-2-yl)-4-phenyl Azetidin-2-ones and Exploration of Their Anti-Inflammatory Activity. J. Heterocyclic Chem. 2013, 50, E116. <http://dx.doi.org/10.1002/jhet.1086>
  • Sevinçek Resul, Karabıyık Hande, Karabıyık Hasan: Changes in ligating abilities of the singlet and triplet states of normal, abnormal and remote N-heterocyclic carbenes depending on their aromaticities. J Mol Model 2013, 19, 5327. <http://dx.doi.org/10.1007/s00894-013-2027-1>
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  • Teng Wen-Shuang, Moskaleva Lyudmila V., Chen Hui-Lung, Lin M. C.: Ab Initio Chemical Kinetics for H + NCN: Prediction of NCN Heat of Formation and Reaction Product Branching via Doublet and Quartet Surfaces. J. Phys. Chem. A 2013, 117, 5775. <http://dx.doi.org/10.1021/jp402903t>
  • Maaliki Carine, Canac Yves, Lepetit Christine, Duhayon Carine, Chauvin Remi: P-oxidation of gem-dicationic phosphines. RSC Adv. 2013, 3, 20391. <http://dx.doi.org/10.1039/c3ra43563f>
  • He Zikai, Xu Xiaomin, Zheng Xing, Ming Tian, Miao Qian: Conjugated macrocycles of phenanthrene: a new segment of [6,6]-carbon nanotube and solution-processed organic semiconductors. Chem. Sci. 2013, 4, 4525. <http://dx.doi.org/10.1039/c3sc52077c>
  • Taherpour Avat Arman, Talebi-Haftadori Zahra: Free energies, kinetics, and photoelectron-transfer properties, and theoretical and quantitative structural relationship studies of [SWCNT(5,5)-armchair-CnH20][R] (R = η2-CmPd(dppf), η2-CmPd(dppr), and η2-CmPd(dppcym)2, n = 20 to 300 and m = 60 and 70) nanostructure complexes. Int Nano Lett 2013, 3, 22. <http://dx.doi.org/10.1186/2228-5326-3-22>
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  • Maaliki Carine, Lepetit Christine, Canac Yves, Bijani Christian, Duhayon Carine, Chauvin Remi: On the P-Coordinating Limit of NHC-Phosphenium Cations toward Rh I Centers. Chem. Eur. J. 2012, 18, 7705. <http://dx.doi.org/10.1002/chem.201104046>
  • Maaliki Carine, Lepetit Christine, Duhayon Carine, Canac Yves, Chauvin Remi: Carbene-Stabilized Phosphenium Oxides and Sulfides. Chem. Eur. J. 2012, 18, 16153. <http://dx.doi.org/10.1002/chem.201202279>
  • Roux María Victoria, Notario Rafael, Segura Marta, Chickos James S., Liebman Joel F.: The enthalpy of formation of methionine revisited. J. Phys. Org. Chem. 2012, 25, 916. <http://dx.doi.org/10.1002/poc.2961>
  • Sankoda Kenshi, Nomiyama Kei, Yonehara Takayuki, Kuribayashi Tomonori, Shinohara Ryota: Evidence for in situ production of chlorinated polycyclic aromatic hydrocarbons on tidal flats: Environmental monitoring and laboratory scale experiment. Chemosphere 2012, 88, 542. <http://dx.doi.org/10.1016/j.chemosphere.2012.03.017>
  • Ribeiro da Silva Manuel A.V., Galvão Tiago L.P., Rocha Inês M., Santos Ana Filipa L.O.M.: Aromaticity and stability going in opposite directions: An energetic, structural, magnetic and electronic study of aminopyrimidines. The Journal of Chemical Thermodynamics 2012, 54, 330. <http://dx.doi.org/10.1016/j.jct.2012.05.015>
  • Islas Rafael, Heine Thomas, Merino Gabriel: The Induced Magnetic Field. Acc Chem Rec 2012, 45, 215. <http://dx.doi.org/10.1021/ar200117a>
  • Daly Scott R., Keith Jason M., Batista Enrique R., Boland Kevin S., Clark David L., Kozimor Stosh A., Martin Richard L.: Sulfur K-edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory of Dithiophosphinate Extractants: Minor Actinide Selectivity and Electronic Structure Correlations. J. Am. Chem. Soc. 2012, 120824150013007. <http://dx.doi.org/10.1021/ja303999q>
  • Monte Manuel J. S., Notario Rafael, Calvinho Maria M. G., Almeida Ana R. R. P., Amaral Luísa M. P. F., Lobo Ferreira Ana I. M. C., Ribeiro da Silva Maria D. M. C.: Experimental and Computational Study of the Thermodynamic Properties of 9-Fluorenone and 9-Fluorenol. J. Chem. Eng. Data 2012, 57, 2486. <http://dx.doi.org/10.1021/je300584m>
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  • Vysotsky Yu. B., Fomina E. S., Belyaeva E. A., Vollhardt D., Fainerman V. B., Miller R.: Temperature Effect on the Monolayer Formation of Substituted Alkanes at the Air/Water Interface: A Quantum Chemical Approach. J. Phys. Chem. B 2012, 116, 8996. <http://dx.doi.org/10.1021/jp303617n>
  • Roux María Victoria, Notario Rafael, Foces-Foces Concepción, Temprado Manuel, Ros Francisco, Emel'yanenko Vladimir N., Verevkin Sergey P.: Experimental and Computational Thermochemical Study of Barbituric Acids: Structure−Energy Relationship in 1,3-Dimethylbarbituric Acid. J Phys Chem A 2011, 115, 3167. <http://dx.doi.org/10.1021/jp200562m>
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  • Omachi Haruka, Segawa Yasutomo, Itami Kenichiro: Synthesis and Racemization Process of Chiral Carbon Nanorings: A Step toward the Chemical Synthesis of Chiral Carbon Nanotubes. Org Lett 2011, 13, 2480. <http://dx.doi.org/10.1021/ol200730m>
  • Hirst Elizabeth S., Wang Feng, Jasti Ramesh: Theoretical Analysis of [5.7]nCyclacenes: Closed-Shell Cyclacene Isomers. Org Lett 2011, 13, 6220. <http://dx.doi.org/10.1021/ol202670x>
  • Soldatov V. S., Zelenkovskii V. M.: Interionic Interactions in Carboxylic Acid Cation Exchangers on the Base of Polyacrylic Acid. Ab Initio Calculations. Solvent Extr Ion Exch 2011, 29, 458. <http://dx.doi.org/10.1080/07366299.2011.573450>
  • Knight Fergus R., Fuller Amy L., Bühl Michael, Slawin Alexandra M. Z., Woollins J. Derek: Sterically Crowded peri-Substituted Naphthalene Phosphines and their PV Derivatives. Chem Eur J 2010, 16, 7617. <http://dx.doi.org/10.1002/chem.201000454>
  • Abdellah Ibrahim, Lepetit Christine, Canac Yves, Duhayon Carine, Chauvin Remi: Imidazoliophosphines are True N-Heterocyclic Carbene (NHC)-Phosphenium Adducts. Chem Eur J 2010, 16, 13095. <http://dx.doi.org/10.1002/chem.201001721>
  • Snitsiriwat Suarwee, Asatryan Rubik, Bozzelli Joseph W.: Thermochemical properties for n-propyl, iso-propyl, and tert-butyl nitroalkanes, alkyl nitrites, and their carbon-centered radicals. Int J Chem Kinet 2010, 42, 181. <http://dx.doi.org/10.1002/kin.20479>
  • Chauvin Remi, Lepetit Christine, Fowler Patrick W., Malrieu Jean-Paul: The chemical roots of the matching polynomial. Phys Chem Chem Phys 2010, 12, 5295. <http://dx.doi.org/10.1039/b923893j>
  • Rossnagel K: Suppression and emergence of charge-density waves at the surfaces of layered 1T-TiSe2 and 1T-TaS2 by in situ Rb deposition. New J Phys 2010, 12, 125018. <http://dx.doi.org/10.1088/1367-2630/12/12/125018>
  • Taherpour Avat Arman: Quantitative structural relationship and theoretical study of electrochemical properties of C60@[SWCN(5,5)-Armchair-CnH20] complexes. Chemical Physics Letters 2009, 469, 135. <http://dx.doi.org/10.1016/j.cplett.2008.12.039>
  • Krygowski Tadeusz M., Zachara-Horeglad Joanna E.: Resonance-assisted hydrogen bonding in terms of substituent effect. Tetrahedron 2009, 65, 2010. <http://dx.doi.org/10.1016/j.tet.2009.01.006>
  • Wheeler Steven E., Houk Kendall N., Schleyer Paul v. R., Allen Wesley D.: A Hierarchy of Homodesmotic Reactions for Thermochemistry. J Am Chem Soc 2009, 131, 2547. <http://dx.doi.org/10.1021/ja805843n>
  • Firouzi Rohoullah, Zahedi Mansour, Li Qingzhong, Wang Nannan, Yu Zhiwu, Jiao Jiao, Bu Shao-Yue, Wang Gui-Chang, Bu Xian-He: Polyacenes electronic properties and their dependence on molecular size. Journal of Molecular Structure: THEOCHEM 2008, 862, 7. <http://dx.doi.org/10.1016/j.theochem.2008.04.039>
  • Sennikova E. V., Antsyshkina A. S., Sadikov G. G., Bicherov A. V., Korshunov O. Yu., Borodkin G. S., Korobov M. S., Sergienko V. S., Kharabaev N. N., Garnovskii A. D.: Metal complexes of 2-hetarylindandiones-1,3. RUCO 2008, 34, 315. <http://dx.doi.org/10.1134/S1070328408050011>
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  • Schneider Bernd: Nuclear magnetic resonance spectroscopy in biosynthetic studies. Progr Nucl Magn Reson Spectrosc 2007, 51, 155. <http://dx.doi.org/10.1016/j.pnmrs.2007.02.006>
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  • Sennikova E. V., Korshunov O. Yu., Borodkin G. S., Korobov M. S., Vlasenko V. G., Kharabaev N. N., Garnovskii A. D.: 2-(2-pyridyl)-3-thioindan-1-one: Synthesis, tautomerism, and complexing properties. Russ J Gen Chem 2007, 77, 1802. <http://dx.doi.org/10.1134/S1070363207100222>
  • Ishida Toshimasa, Kanno Hideaki, Aihara Jun-ichi: Kinetic Stability of Gold Fullerenes and the 2(N+1)2 Rule. Bull Chem Soc Jpn 2007, 80, 2145. <http://dx.doi.org/10.1246/bcsj.80.2145>
  • Exner Otto, Böhm Stanislav: Inductive effect of uncharged groups: dependence on electronegativity. J Phys Org Chem 2006, 19, 393. <http://dx.doi.org/10.1002/poc.1093>
  • Sennikova E. V., Borodkina I. G., Antsyshkina A. S., Sadikov G. G., Bicherov A. V., Korshunov O. Yu., Borodkin G. S., Korobov M. S., Sergienko V. S., Kharabaev N. N.: 2-(2-Pyridyl)indandione-1,3 and its zinc(II) and nickel(II) complexes: Synthesis and physicochemical characterization. Russ J Inorg Chem 2006, 51, 1548. <http://dx.doi.org/10.1134/S0036023606100068>
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  • Fabian Jürgen, Hartmann Horst: 1,3,2-Dioxaborines as potential components in advanced materials-a theoretical study on electron affinity. J Phys Org Chem 2004, 17, 359. <http://dx.doi.org/10.1002/poc.736>
  • Eisenreich W., Ettenhuber C., Laupitz R., Theus C., Bacher A.: Isotopolog perturbation techniques for metabolic networks: Metabolic recycling of nutritional glucose in Drosophila melanogaster. Proceedings of the National Academy of Sciences 2004, 101, 6764. <http://dx.doi.org/10.1073/pnas.0400916101>
  • Böhm Stanislav, Exner Otto: Attenuation of the Substituent Effects Along the Aliphatic Chain. Collect Czech Chem Commun 2004, 69, 984. <http://dx.doi.org/10.1135/cccc20040984>
  • Reis João Carlos R., Segurado Manuel A. P., Gomes de Oliveira Jaime D., Kabilan Senthamaraikannan, Suganya Krishnasamy: Chlorination of N-Phenylbenzenesulfonamides with NCP in Aqueous Acetic Acid. Using the para/meta Ratio of Substituent Effects for Mechanism Elucidation. Collect Czech Chem Commun 2004, 69, 2253. <http://dx.doi.org/10.1135/cccc20042253>
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  • Cyrański Michał K., Schleyer Paul von Ragué, Krygowski Tadeusz M., Jiao Haijun, Hohlneicher Georg: Facts and artifacts about aromatic stability estimation. Tetrahedron 2003, 59, 1657. <http://dx.doi.org/10.1016/S0040-4020(03)00137-6>
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