Pure and Applied Chemistry

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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>
• Karabıyık Hande, Sevinçek Resul, Karabıyık Hasan: Supramolecular aromaticity. Journal of Molecular Structure 2014, 1064, 135. <http://dx.doi.org/10.1016/j.molstruc.2014.02.010>
• Pavlik Ján, Boča Roman: Established Static Models of Spin Crossover. Eur. J. Inorg. Chem. 2013, 2013, 697. <http://dx.doi.org/10.1002/ejic.201201082>
• 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>
• Snitsiriwat Suarwee, Bozzelli Joseph W.: Thermochemical Properties for Isooctane and Carbon Radicals: Computational Study. J. Phys. Chem. A 2013, 117, 421. <http://dx.doi.org/10.1021/jp3041154>
• 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>
• Desiraju Gautam R., Ho P. Shing, Kloo Lars, Legon Anthony C., Marquardt Roberto, Metrangolo Pierangelo, Politzer Peter, Resnati Giuseppe, Rissanen Kari: Definition of the halogen bond (IUPAC Recommendations 2013). Pure Appl. Chem. 2013, 1. <http://dx.doi.org/10.1351/PAC-REC-12-05-10>
• 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>
• Wodrich Matthew D., Corminboeuf Clémence, Wheeler Steven E.: Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme. J Phys Chem A 2012, 116, 3436. <http://dx.doi.org/10.1021/jp212209q>
• 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>
• Smith Ashlyn P., McKercher Adrienne E., Mawhinney Robert C.: Inductive Effect: A Quantum Theory of Atoms in Molecules Perspective. J Phys Chem A 2011, 115, 12544. <http://dx.doi.org/10.1021/jp202757p>
• 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>
• Garnovskii A. D., Sennikova E. V.: Aryl and 1,3-dioxoindanyl derivatives of azoles and azines (review). Chem Heterocycl Compd 2007, 43, 1359. <http://dx.doi.org/10.1007/s10593-007-0211-x>
• Day Ryan, Daggett Valerie: Direct Observation of Microscopic Reversibility in Single-molecule Protein Folding. Journal of Molecular Biology 2007, 366, 677. <http://dx.doi.org/10.1016/j.jmb.2006.11.043>
• 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>
• Fourr�� Isabelle, G��rard H��l��ne, Silvi Bernard: How the topological analysis of the electron localization function accounts for the inductive effect. Journal of Molecular Structure: THEOCHEM 2007, 811, 69. <http://dx.doi.org/10.1016/j.theochem.2007.01.024>
• 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>
• Watanabe Mitsutoshi, Ishimaru Daisuke, Mizorogi Naomi, Kiuchi Masaki, Aihara Jun-ichi: Thermodynamically and kinetically stable isomers of the C88 and C90 fullerenes. Journal of Molecular Structure: THEOCHEM 2005, 726, 11. <http://dx.doi.org/10.1016/j.theochem.2005.03.042>
• 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>
• Exner Otto, Böhm Stanislav: Electrostatic Calculation of the Substituent Effect: An Efficient Test on Isolated Molecules. Chem Eur J 2003, 9, 4718. <http://dx.doi.org/10.1002/chem.200304807>
• Netzeva Tatiana I., Aptula Aynur O., Chaudary Shaqil H., Duffy Judith C., Wayne Schultz T., Schüürmann Gerrit, Cronin Mark T. D.: Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes toTetrahymena pyriformis: Influence of Free Radical Formation. QSAR Comb Sci 2003, 22, 575. <http://dx.doi.org/10.1002/qsar.200330816>
• 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>
• Aihara Jun-ichi: Nucleus-independent chemical shifts and local aromaticities in large polycyclic aromatic hydrocarbons. chem phys letts 2002, 365, 34. <http://dx.doi.org/10.1016/S0009-2614(02)01415-X>