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Pure Appl. Chem., 1991, Vol. 63, No. 6, pp. 873-878

http://dx.doi.org/10.1351/pac199163060873

Density functional theory as a practical tool for the study of elementary reaction steps in organometallic chemistry

Tom Ziegler

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  • Saraçoğlu Hanİfe, Cukurovali Alaaddin: An experimental and theoretical approach to the molecular structure of 3-{[4-(3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazono}-1,3-dihydro- indol-2-one. Int Quant Chem 2012, 112, 1566. <http://dx.doi.org/10.1002/qua.23136>
  • Tanak Hasan, Ağar Ayşen Alaman, Büyükgüngör Orhan: Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol. Spectochim Acta A 2012, 87, 15. <http://dx.doi.org/10.1016/j.saa.2011.10.055>
  • Tanak Hasan, Ağar Ayşen, Yavuz Metin: Combined experimental and computational modeling studies on 4-[(2-hydroxy-3-methylbenzylidene) amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one. Int J Quantum Chem 2011, 111, 2123. <http://dx.doi.org/10.1002/qua.22504>
  • Seth Saikat Kumar, Maity Gopal Chandra, Kar Tanusree: Structural elucidation, Hirshfeld surface analysis and quantum mechanical study of para-nitro benzylidene methyl arjunolate. J Mol Structure 2011, 1000, 120. <http://dx.doi.org/10.1016/j.molstruc.2011.06.003>
  • Seth Saikat Kumar, Sarkar Debayan, Kar Tanusree: Use of π–π forces to steer the assembly of chromone derivatives into hydrogen bonded supramolecular layers: crystal structures and Hirshfeld surface analyses. CrystEngCommun 2011, 13, 4528. <http://dx.doi.org/10.1039/c1ce05037k>
  • Saraçoğlu H., Güntepe F., Yüksektepe Ç., Çalişkan N., Cukurovali A.: Synthesis, Crystal Structure, and Spectroscopic and Electronic Properties of N-[4-(3-Methyl-3-Phenyl-Cyclobutyl)-Thiazol-2-yl]-N′-Phenyl Hydrazine. Mol Liq Cryst 2011, 548, 237. <http://dx.doi.org/10.1080/15421406.2011.590334>
  • Koşar Başak, Albayrak Çiǧdem, Odabaşoǧlu Mustafa, Büyükgüngör Orhan: Theoretical and experimental studies on electronic structure, cocrystallization, and intramolecular proton transfer of two tautomers: (E)-2-{[2-(hydroxymethyl)phenylimino]methyl}-5-methoxyphenol and (Z)-6-{[2-(hydroxymethyl)phenylamino] methylene}-3-metho. Int J Quantum Chem 2010, n/a. <http://dx.doi.org/10.1002/qua.22789>
  • Tanak Hasan, Yavuz Metin: Density functional computational studies on (E)-2-[(2-Hydroxy-5-nitrophenyl)-iminiomethyl]-4-nitrophenolate. J Mol Model 2010, 16, 235. <http://dx.doi.org/10.1007/s00894-009-0539-5>
  • Tanak Hasan, Köysal Yavuz, Yavuz Metin, Büyükgüngör Orhan, Sancak Kemal: Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one. J Mol Model 2010, 16, 447. <http://dx.doi.org/10.1007/s00894-009-0559-1>
  • Tanak Hasan, Ağar Ayşen, Yavuz Metin: Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol. J Mol Model 2010, 16, 577. <http://dx.doi.org/10.1007/s00894-009-0574-2>
  • Süleymanoğlu Nevin, Ustabaş Reşat, Alpaslan Yelda Bingöl, Çoruh Ufuk, Karakuş Sevgi, Rollas Sevim: 2-Propylamino-5-[4-(2-hydroxy-3,5-dichlorobenzylideneamino) phenyl]-1,3,4-thiadiazole: X-ray and DFT-calculated structures. Struct Chem 2010, 21, 59. <http://dx.doi.org/10.1007/s11224-009-9523-z>
  • Tanak Hasan, Köysal Yavuz, Ünver Yasemin, Yavuz Metin, Işık Şamil, Sancak Kemal: An experimental and DFT computational study on 4-(3-(1H-imidazol-1-yl)propyl)-5-methyl-2H-1,2,4-triazol-3(4H)-one monohydrate. Molec Phys 2010, 108, 127. <http://dx.doi.org/10.1080/00268970903535491>
  • Ağar Ayşen Alaman, Tanak Hasan, Yavuz Metin: Experimental and quantum chemical calculational studies on 2-[(4-propylphenylimino)methyl]-4-nitrophenol. Molec Phys 2010, 108, 1759. <http://dx.doi.org/10.1080/00268976.2010.490793>
  • Tanak Hasan, Erşahin Ferda, Köysal Yavuz, Ağar Erbil, Işık Şamil, Yavuz Metin: Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine. J Mol Model 2009, 15, 1281. <http://dx.doi.org/10.1007/s00894-009-0492-3>
  • Tanak Hasan, Köysal Yavuz, Ünver Yasemin, Yavuz Metin, Işık Şamil, Sancak Kemal: Experimental and DFT studies of ethyl N′-3-(1H-imidazol-1-yl) propylcarbamoyl benzohydrazonate monohydrate. Struct Chem 2009, 20, 409. <http://dx.doi.org/10.1007/s11224-009-9425-0>
  • Jacobsen Heiko: Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes1,2. Can J Chem 2009, 87, 965. <http://dx.doi.org/10.1139/V09-060>
  • Jian Fang-Fang, Zhao Pu-Su, Li Yu-Feng, Wang Xian, Yu Qing: A combined computational and experimental approach for investigating a hydrogen-bonded supermolecular compound comprising benzimidazole and malonic acid. Int J Quantum Chem 2008, 108, 521. <http://dx.doi.org/10.1002/qua.21511>
  • Buzko V. Yu., Sukhno I. V., Polushin A. A., Panyushkin V. T.: DFT study of the structural characteristics of the yttrium(3+) aqua ion. J Struct Chem 2006, 47, 413. <http://dx.doi.org/10.1007/s10947-006-0316-6>
  • Sun Yu-Xi, Zhang Ran, Ding De-Jun, Liu Shu, Wang Bao-Lin, Wang Yan-Li, Lin Yong-Xiang: Experimental and density functional studies on two structurally similar antipyrine derivatives: 4-(2-hydroxy-5-nitrobenzylidene-amino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one and 4-(3-bromo-5-chloro-2-hydroxybenzylideneamino)-1,2-dihydro-1,5-dimethyl-2-phenylpyrazol-3-one. Struct Chem 2006, 17, 655. <http://dx.doi.org/10.1007/s11224-006-9116-z>
  • Decker Stephen A., Cundari Thomas R.: Hybrid QM/MM study of propene insertion into the RhH bond of HRh(PPh3)2(CO)(η2-CH2CHCH3): the role of the olefin adduct in determining product selectivity. J Organomet Chem 2001, 635, 132. <http://dx.doi.org/10.1016/S0022-328X(01)01065-8>
  • Handzlik Jarosław, Ogonowski Jan: Theoretical study on ethene metathesis proceeding on MoVI and MoIV methylidene centres of heterogeneous molybdena-alumina catalyst. Journal of Molecular Catalysis A 2001, 175, 215. <http://dx.doi.org/10.1016/S1381-1169(01)00221-7>
  • Hertwig Roland H., Koch Wolfram: On the parameterization of the local correlation functional. What is Becke-3-LYP?. chem phys letts 1997, 268, 345. <http://dx.doi.org/10.1016/S0009-2614(97)00207-8>
  • VAN SANTEN RUTGER A., NEUROCK MATTHEW: Concepts in Theoretical Heterogeneous Catalytic Reactivity. Catal Rev —Sci Eng 1995, 37, 557. <http://dx.doi.org/10.1080/01614949508006451>
  • Fan Liangyou, Harrison Daryll, Deng Liqun, Woo Tom K., Swerhone David, Ziegler Tom: A density functional study on olefin insertion and hydrogen transfer in the reaction between Cl2Ti+–ethyl and ethylene. Possible implications for the stereochemistry and chain termination in olefin polymerization. Can J Chem 1995, 73, 989. <http://dx.doi.org/10.1139/v95-122>
  • Ziegler Tom, Folga Elzbieta: A density functional study on σ-bond metathesis reactions of possible importance in dehydrogenative silane polymerization. J Organomet Chem 1994, 478, 57. <http://dx.doi.org/10.1016/0022-328X(94)88157-X>