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Quantum Chemical Investigation of Mechanism of Cerium-Catalyzed α-Hydroxylation of β-Dicarbonyl Compounds (2007 - Present)

The α-hydroxy-β-dicarbonyl moiety is a common structural motif in a variety of natural products and pharmaceuticals. Among these are antibiotics such as kjellmanianone, hamigeran or doxycycline. α-Acetolactate and α-acetohydroxybutyrate are the biosynthetic precursors of valine and isoleucine. Moreover, this functional unit appears in key intermediates in many multi-step reaction sequences, e.g., in the synthesis of the Aspidosperma alkaloids 11-demethoxyvindoline and vindoline.
The most convenient synthetic route to α-hydroxylated products is the direct oxidation of 1,3-dicarbonyl compounds, which are readily accesible by numerous procedures, e.g., by Claisen condensation and its many related methods.
With regard to ecological and economical concerns, the direct α-hydroxylation of β-dicarbonyl compounds with molecular oxygen catalyzed by the inexpensive and non-toxic cerium salt catalyst CeCl₃ · 7 H₂O is the procedure of choice.

The aim of the present work is a detailed understanding of the mechanism of the Ce-catalyzed α-hydroxylation of β-dicarbonyl compounds by means of quantum chemical techniques.

Quantum Chemical Investigation of Complexation of Organoaluminum Compounds with Halogen-Containing Lewis Bases (2004-2007)

Organoaluminum compounds are the most important class of organometallic compounds and are broadly used in organic synthesis and industry. Integral feature of organoaluminum compounds is their high tendency to dimerization and complexation with solvent that usually negatively affecting their reactivity. However, examples of the activating influence of solvent are also known. Quitely recently it has been found that dichloromethane and dichloroethane used as solvents exert an activating influence on the reactions of reduction alkylation of cyclic acetals and orthoformates by triethylaluminum and tri-isobutylaluminum that opens up the challenging possibilities of synthesis in organoaluminum chemistry. Therefore, study of the mechanism of the activating influence of chlorine-containing solvents on reactions with trialkylaluminum compounds is a topical problem.

The aim of the investigation is quantum chemical study of peculiarities of complexation of organoaluminum compounds with halogen-containing Lewis bases by means of ab initio and DFT methods.

Isolation and Analysis of Norditerpene Alkaloids of Delphinium Cuneatum (2003-2004)

The aim of the investigation is extraction of norditerpene alcaloids from natural products and their identification.

Refereed Articles

T.F. Dekhtyar, A.E. Zagidullina, O.S. Vostrikova, S.S.Zlotsky, Regioselective Interaction of 2-Phenyl-1-ethinyldiethylaluminium with 2,2-dimethyl-1,3-dioxolan, Bashkir Chemical Journal, 2009, V. 16, No. 1, p. 52-54.

A.E. Zagidullina, I.V. Vakulin, O.S. Vostrikova, R.F. Talipov, Quantum Chemical Investigation of Donor-Acceptor Complexes of Trimethylaluminum with Lewis Bases of Group 15 Elements, International Journal of Quantum Chemistry, 2007, V. 107, No. 13, p. 2372-2377.
doi: 10.1002/qua.21329

A.E. Zagidullina, I.V. Vakulin, O.S. Vostrikova, R.F. Talipov, Donor-Acceptor Complexes of Organoaluminum Compounds with Lewis Bases: Structure, Thermodynamics, Reactivity, and Applications (Review), Bashkir Chemical Journal, 2007, V. 14, No. 1, p. 100-119.

I.V. Vakulin, A.E. Zagidullina, R.F. Talipov, O.S. Vostrikova, Quantum Chemical Study of Complexation of Trimethylaluminum with Chlorine-Containing Solvents, Journal of Structural Chemistry, 2006, V. 47, No. 6, p. 1170-1176.
doi: 10.1007/s10947-006-0440-3

I.V. Vakulin, A.E. Zagidullina, R.F. Talipov, O.S. Vostrikova, Quantum Chemical Investigation of Complexation Peculiarities of Trimethylaluminum with Halogen Anions, Bulletin of Bashkir University, 2006, No. 3, p. 37-39.

I.V. Vakulin, A.E. Zagidullina, R.F. Talipov, O.S. Vostrikova, Quantum Chemical Investigation of Behavior Peculiarities of LiAlEt₄ in Chloroalkanes, Bashkir Chemical Journal, 2006, V. 13, No. 1, p. 14-16.

Conference Proceedings

A.E. Zagidullina, G. Rauhut, H. Stoll, H.-J. Werner, Theoretical Investigation of α-hydroxylation of β-dicarbonyl compounds using Cerium Trichloride CeCl₃, 44rd Symposium for Theoretical Chemistry, Ramsau am Dachstein, Book of Abstracts, September 23-27, 2008, p. ?.

H.-J. Werner, A. Bona, S.R. Kodagenahalli, Y. Liu, A.E. Zagidullina, Ab Initio Methods for the Theoretical Study of Catalytic Oxidation Reactions with Molecular Oxygen, 1st International Symposium on Selective Oxidation Catalysis: C-H Activation via Molecular Oxygen, Stuttgart, Book of Abstracts, October 28-31, 2007, p. 59.

A.E. Zagidullina, G. Rauhut, H. Stoll, H.-J. Werner, Theoretical Investigation of the Molecular Properties of Cerium Trichloride CeCl₃, 43rd Symposium for Theoretical Chemistry, Saarbrüken, Book of Abstracts, September 16-20, 2007, p. P156.

A.E. Zagidullina, Ab initio Investigation of Triethylaluminum Complexes with Fluorine and Chlorine Anions, 14th International Conference for Young Scientists "Lomonosov", Moscow, Book of Abstracts, April 11-14, 2007, p. 462.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Quantum Chemical Modeling of Complexation of Triethylaluminum with Chloroalkanes, 5th All-Russian Conference "Molecular Modeling", Moscow, Book of Abstracts, April 18-20, 2007, p.59.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Investigation of Influence of Complexation of Trialkylaluminum Compounds with Halogen-Containing Lewis Bases on its Reactivity by means of Quantum Chemical Modeling, 6th Regional School-Conference for Students, Graduate Students and Young Scientists on Mathematics, Physics and Chemistry, Ufa, Book of Abstracts, October 26-27, 2006, p. 27-32.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Theoretical Investigation of Geometrical Structure of Dimer of Trimethylaluminum by means of Quantum Chemical Modeling, 5th All-Russian Scientific Internet-Conference "Integration of Science and Higher Education in the Field of Bio- and Organic Chemistry and Biotechnology", Ufa, Book of Abstracts, October 10-20, 2006, submitted.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Theoretical Investigation of Thermodynamic Parameters of Dimerization of Trimethylaluminum by means of Quantum Chemical Modeling, 5th All-Russian Scientific Internet-Conference "Integration of Science and Higher Education in the Field of Bio- and Organic Chemistry and Biotechnology", Ufa, Book of Abstracts, October 10-20, 2006, submitted.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, O.S. Vostrikova, Quantum Chemical Investigation of Complexation of LiAlEt₄ with Chloroalkanes, International Conference "Chemistry, Chemical Engineering and Biotechnology", Tomsk, Book of Abstracts, September 11-16, 2006, p. 14-15.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Quantum Chemical Investigation of Donor-Acceptor Complexes of Trimethylaluminum with Lewis Bases, 10th V.A. Fock Meeting on Quantum and Computational Chemistry, Kazan, Book of Abstracts, July 11-15, 2006, p. 72.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, O.S. Vostrikova, Complexation of Trimethylaluminum with Halogen Anions: Quantum Chemical Investigation, International Conference "Organic Chemistry since Butlerov and Beilstein until Present", Saint Petersburg, Book of Abstracts, June 26-29, 2006, p. 590-591.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Study of Peculiarities of Structure of LiAlEt₄ Associates with Dichloromethane by means of Ab initio and DFT Methods, 16th All-Russian Youth Scientific Conference "The Problems of Theoretical and Experimental Chemistry", Ekaterinburg, Book of Abstracts, April 25-28, 2006, p. 333-334.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Study of Peculiarities of Complexation of Trimethylaluminum with Chloroalkanes via Quantum Chemical Techniques, Republican Scientific-and-Practical Conference "Progress in Academic and Higher School Sciences integration in Chemistry Fields", Ufa, Book of Abstracts, February 18-19, 2006, p. 184-192.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Quantum Chemical Investigation of Complex LiAlEt₄ Behaviour in Chloroalkanes, 4th All-Russian Scientific Internet-Conference "Integration of Science and Higher Education in the Field of Bio- and Organic Chemistry and Biotechnology", Ufa, Book of Abstracts, December 15-25, 2005, p. 80.

A.E. Zagidullina, I.V. Vakulin, I.S. Shepelevich, R.F. Talipov, Study of Geometrical and Electronic Structure of Complexes of Trimethylaluminum with Chlorohydrocarbons, 1st All-Russian School-Conference "Young Scientists – for New Russia. Fundamental Investigations in the Field of Chemistry and Innovation Activity", Ivanovo, Book of Abstracts, September 26-29, 2005, p. 113-115.

A.E. Zagidullina, I.V. Vakulin, I.S. Shepelevich, R.F. Talipov, M.A. Yusupova, O.S. Vostrikova, V.A. Dokichev, Investigation of Structure of Complexes of Trimethylaluminum with Chlorine-Containing Organic Solvents, 4th International Youth Conference on Organic Synthesis "Modern Trends in Organic Synthesis and Problems of Chemical Education", Saint Petersburg, Book of Abstracts, June 27-30, 2005, p. 347-348.

A.E. Zagidullina, I.V. Vakulin, I.S. Shepelevich, O.S. Vostrikova, V.A. Dokichev, R.F. Talipov, Quantum Chemical Investigation of Peculiarities of Electronic Structure of Complexes of Trimethylaluminum with Chlorine-Containing Organic Solvents, 8th Youth Scientific School-Conference in Organic Chemistry, Kazan, Book of Abstracts, June 22-26, 2005, p. 135.

A.E. Zagidullina, I.V. Vakulin, I.S. Shepelevich, O.S. Vostrikova, V.A. Dokichev, R.F. Talipov, Quantum Chemical Investigation of Complexation of Trimethylaluminum with Lewis Bases, International Scientific-and-Practical Conference "The Days of Science – 2005 ". Vol. 47. Chemistry, Dnepropetrovsk, Book of Abstracts, April 15-27, 2005, p. 22-23.

A.E. Zagidullina, Quantum Chemical Investigation of Complexation of Trialkylalanes with Chlorine-Containing Organic Solvents, 10th Republican Contest of Students' Research Papers, Ufa, Book of Abstracts, April 11, 2005, p. 43-44.

A.E. Zagidullina, I.V. Vakulin, R.F. Talipov, Quantum Chemical Investigation of Complexation of Trimethylaluminum with Chlorine-Containing Organic Solvents, 43rd International Scientific Conference for Students "Student and Scientific-and-Technical Progress": Chemistry , Novosibirsk, Book of Abstracts, April 12-14, 2005, p. 123-124.

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Hi, I'm Aygul. Born and raised in Russia but happily call Germany home for the past few years.

SoLoMo (Social-Local-Mobile) early adopter. Tech savvy female with a digital DNA. GTDer. Passionate Google technologies / products user. Android & Chrome extensions developer wannabe. Stuttgart GTUG community manager. Android DevCamp Stuttgart organizer. Ufa GTUG community manager/founder. Dedicated Google Product Forums contributor. Independent online media consultant. Guest blogger/writer at the technology blogs (The Next Web, Smashing Magazine, Noupe). Foursquare administrator. TweetDeck, Twitter, Foursquare & TED Talks translator/localizator. Stuttgart & Esslingen am Neckar city wikis administrator. English/German/Russian Wikipedia contributor. Visual identity design hobbyist. Photography enthusiast.

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