of Jose Kaneti (sorted LIFO)

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  1. Insights in the Photophysics of 2-[2-hydroxyphenyl]-quinazolin-4-one isomers by DFT Modeling in the Ground S0 and Excited S1 States, Jose Kaneti, Snezhana M. Bakalova, Ivan P. Angelov, Bulg. Chem. Commun., 2018, 50, Special Issue J, 243 - 250.
  2. Computational study of exo-selective Diels-Alder cycloadditions, catalyzed by aluminum chloride, S. M. Bakalova, J. Kaneti, N. Markova, Bulg. Chem. Commun., 2017, 49, Special Issue D, 195 - 200.
  3. Theoretical insights regarding the electronic spectra and proton transfers in a sensor molecule, S.M. Bakalova, J. Kaneti, Bulg. Chem. Commun. 2017, 49, Spec. Iss. G, 71-77.
  4. Stereoselectivity in the Diels-Alder addition of S-hydroxy-N-methyl succinimide acrylate to cyclopentadiene: origins and DFT computational models: S. M. Bakalova, J. Kaneti, Bulg. Chem. Commun. 2017, 49, Spec. Iss. B, 64-70.
  5. Computational Design of ESIPT Molecules and Some Related Photoelectronic Problems: S. Bakalova, J. Kaneti, L. M. Frutos, O. Castano, Oral presentation,4th Humboldt Conference on Computational Chemistry, July 12-15, 2010, Varna, Bulgaria; Plenary Lecture, MADARA Project Closing Conference, Oct 20-21, 2011, Sofia, Bulgaria.
  6. Synthetic Potentials of Heptamethine Merocyanine Dyes Containing an Active Chlorine Atom. Reactivity towards Nucleophiles: T. Gospodova, J. Rashkova, D. Ivanova, L. Viteva, C. Duprat, M.-R. Mazieres, S. Bakalova, and Jose Kaneti, Eur. J. Org. Chem., 2009, 29, 5063-5071.
  7. Design and Photophysical Properties of a New Molecule with a N-B-N Linked Chromophore: Snezhana Bakalova, Francisco Mendicuti, Obis Castaño, and Jose Kaneti, Chem. Phys. Letters, 2009, 478, 206210; doi:10.1016/j.cplett.2009.07.075.
  8. Solvent Induced Shifts of Electronic Spectra. IV. Computational study on PRODAN Fluorescence and Implications Regarding the Excited State Structure, S. Bakalova*, J. Kaneti, Specrochim. Acta A 2009, 72, 36-40,, doi:10.1016/j.saa.2008.07.020.
  9. Origins of Diels - Alder Stereoselectivity. MO Computational Study of the Addition of Chiral Hydroxyalkyl Vinyl Ketones to Cyclopentadiene: Snezhana M. Bakalova and Jose Kaneti, J. Phys. Chem. A 2008, 112(50), 13006-13016, DOI: 10.1021/jp803701y
  10. Computational Study of the Electronic Spectra of Some B - N Dyes, Snezhana Bakalova, Jose Kaneti, and Obis Castaño, Bulgarian Chem. Commun., 2008, 40(4), 450-455.
  11. Convenient synthesis of some 2-substituted 4(3H)-quinazolinone derivatives: I. Philipova*, G. Dobrikov, K. Krumova, J. Kaneti, J. Heterocycl. Chem., 2006, 43, 1057-1063.
  12. A Correlated MO Study of the Low Barrier Intramolecular Motions in Donor-Acceptor Ethenes: Snezhana M. Bakalova, L. Manuel Frutos, Jose Kaneti,* and O. D. Castaño, J. Phys. Chem. A 2005, 109(45), 10388-10395.
  13. Electronic Absorption and Emission Spectra and Computational Studies of Some 2-Aryl, 2-Styryl, and 2-(4'-Aryl)-Butadienyl Quinazolin-4-ones: Snezhana M. Bakalova, A. Gil Santos, Iliana Timcheva, Jose Kaneti, Irena L. Philipova, Georgi M. Dobrikov, and Vladimir D. Dimitrov, J. Mol. Struct. THEOCHEM 2004, 710/1-3, 229-234.
  14. Kinetic studies and molecular modelling attribute a crucial role in the specificity and stereoselectivity of penicillin acylase to the pair ArgA145 - ArgB263: Maya Guncheva, Ivaylo Ivanov, Boris Galunsky, Nicolina Stambolieva,* and Jose Kaneti,* Eur. J. Biochem. 2004, 271(11), 2272-2279.
  15. Thorpe-Ingold effects in cyclizations to five-membered and six-membered rings containing planar segments. The rearrangement of N(1)-alkyl-substituted dihydroorotic acids to hydantoinacetic acids in base: J. Kaneti, A.J. Kirby, A.H. Koedjikov and I.G. Pojarlieff* Org. Biomol. Chem., 2004, 2, 1098-1103.
  16. Synthesis, Electronic Spectra and Conformational Properties of Some N-Substituted Aza-Crown Ethers: S. M. Bakalova, M. P. Vladimirova, E. Stanoeva, M. Mitewa, J. Kaneti, Bulgarian Chem. Commun., 2003, 35(4), 245-251.
  17. Investigation of hindered internal rotation in cinnamoyl mesitylene by NMR Model Free Approach and ab initio MO calculations: P. S. Denkova, V. S. Dimitrov, S. M. Bakalova, Jose Kaneti, K. Danov, Magn. Resonance in Chemistry, 2003, 41(12), 989-995.
  18. Schiff Base Addition to Cyclic Carboxylic Anhydrides - an Unusual Concerted Reaction. A MO and DFT Theoretical Study: J. Kaneti,* S. Bakalova, and I. Pojarlieff, J. Org. Chem., 2003, 68(17), pp. 6824-6827.
  19. Fluorinated Alcohols Enable Olefin Epoxidation by H2O2: Template Catalysis, S. P. de Visser, Jose Kaneti, R. Neumann, S. Shaik: J. Org. Chem. 2003, 68(7), 2903-2912: PDF-298K.
  20. The Ring Closure of Ethylene Phosphites Is a New P(III)-Insertion Reaction. A Theoretical Study, Jose Kaneti, Snezhana Bakalova, Minh Tho Nguyen, J. Mol. Structure THEOCHEM 2003, 633(1), pp. 35-48.
  21. Computational Probes into the Conceptual Basis of Silver Ion Chromatography: II. Silver(I)-Olefin Complexes, J. Kaneti, L. de Smet, R. Boom, H. Zuilhof, E. Sudhoelter, J. Phys. Chem. A 2002, 106, 11106-11204: PDF - 158 K.
  22. Computational Probes into the Conceptual Basis of Silver Ion Chromatography: I. SILVER(I) ION COMPLEXES OF UNSATURATED FATTY ACIDS AND ESTERS: B. Damyanova, T. Momtchilova, S. Bakalova, H. Zuilhof, W. W. Christie, and J. Kaneti, J. Mol. Structure THEOCHEM 2002, vol. 589-590, pp. 239-249.Full text - PDF (225 K)
  23. The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical 'Trapping' Aiming Closer to the 'Real' Species, Francois Ogliaro, Samuel P. de Visser, Shimrit Cohen, Jose Kaneti, Sason Shaik, ChemBioChem 2001, 2(11), 848-851: PDF-148K.
  24. Thermochemical Evaluation and Mechanism of 1,2-Diol Release in Ribozyme Model Reactions by Density Functional and Semiempirical MO Calculations: S. Bakalova, J. Kaneti, D. D. Petkov, Ann. Univ. Sofia, 2001, 91, 115-123.
  25. H-Tetraoxaspirophosphoranes as Possible Intermediates in the Phosphonylation by Phosphorous Acid / Oxiranes: S. B. Tzokov, N. G. Vassilev, R. T. Momcheva, Jose Kaneti and D. D. Petkov, Phosphorus, Sulfur and Silicon, 2000, 166, 187-196.
  26. Solvent Induced Shifts of Electronic Spectra. III. Semiempirical MO Calculation of the Solvent Effect on the Fluorescence Spectra of Some Dihydroquinolinones: Snezhana Bakalova and Jose Kaneti, Spectrochimica Acta A 2000, 56/8, 1443-1452. Full text - PDF (105 K)
  27. A CAS SCF Study of the Reaction Mechanism of the Alpha-Alkynone Rearrangement, J. Kaneti, Helv. Chim. Acta 2000, 83/4, 836-842. Full text - PDF (82 K)
  28. Change of the Hydrolytic Mechanism of 2-Hydroxy H-Phosphonodiesters in Aprotic Organic Media. Cis-1,2-diol Monoanions as Leaving Groups: S. B. Tsokov, R. T. Momtcheva, N. G. Vassilev, J. Kaneti, D. D. Petkov, J. Am. Chem. Soc. 1999, 121, 5103-5107.Full text - PDF (75 K)
  29. The structure of Phenol-ammonia Clusters before and after Proton Transfer. A theoretical Investigation: W. Siebrand, M. Z. Zgierski, Z. K. Smedarchina, M. Vener, Jose Kaneti, Chem. Phys. Letters 1997, 266, 47-52.Full text - PDF (355 K)
  30. A Theoretical Study of Stereoselective Aldol Addition of Metal Derivatives of Carboxylic Acid Dianions: Jose Kaneti, Bulgarian Chemical Communications 1995 (3-4), vol. 28, 458 - 474.
  31. Regioselectivity of the Addition of alpha-Metallated N,N-Dimethyl Sulphonamides to alpha,beta-Unsaturated Carbonyl Compounds: M. Mladenova, M. Biserkova, J. Kaneti, Phosphorus, Sulphur, and Silicon 1995, 104, 151 - 159.
  32. An ab Initio Study of the Mechanism of the Atherton-Todd Reaction between Dimethyl Phosphonate and Chloro- and Fluoro- Substituted Methanes: E. M. Georgiev, Jose Kaneti, K. Troev, D. M. Roundhill, J. Am. Chem. Soc. 1993, 115 (23), 10964-10973: PDF archive
  33. The Preference of 1-Methylallyl Polar Organometallics and Carbanions for cis Rather than for trans Geometries: Paul von R. Schleyer, Jose Kaneti, Yun-Dong Wu, Jayaraman Chandrasekhar, Journal of Organometallic Chemistry 426 (1992), pp. 143 - 157.
  34. Molecular Orbitals and Mechanism in Organic Chemistry (in English/Bulgarian): J. Kaneti, Science and Art Publishing, Sofia, 1990 (book, still in the press).
  35. Formation of 2-oxopropyl-2-oxopropylidene-diphenyl phosphorane. Crystal and molecular structure of its lithium enolate: O. Angelova, E. M. G. Kirilov, M. Kirilov, G. Petrov, J. Kaneti, J. Macicek, J. Chem. Soc. Perkin II, 1989, 1405-1408.
  36. Accurate Theoretical Estimates of the Electron Affinities of AHn Molecules by Isogyric Comparisons. Proton Affinities of AHn- Anions: J. A. Pople, P. v. R. Schleyer, J. Kaneti, G. W. Spitznagel, Chem. Phys. Letters 145, 359 - 364 (1988)Full text - PDF (465 K)
  37. Quantum Chemical Approaches to the Mechanisms of Action of Biologically Active Compounds (Review): J. Kaneti, Commun. Dept. Chem (Sofia) 20, 382 - 390 (1987).
  38. Pharmacokinetical Studies of Cloxacilline - PHARMACHIM (in Bulgarian): G. Nakova, A. Dyakova, D. Tsoneva, At. Dimitrova, R. Rashkov, J. Kaneti, Experim. Medicine and Morphology 25(2), 21 - 23 (1986).
  39. Extensions to the BMDP Program Package (Kinetics of Consecutive Chemical Reactions and Pharmacokinetics; Dose-Response and Bioavailability Statistics): J. Kaneti, 1985 - 1987.
  40. Structure and Relative Stability of Si2H4 Isomers. Correlated Nonempirical MO Calculations (in Russian): A. S. Ziubin, A. A. Tikiljainen, J. Kaneti, O. P. Charkin, Zh. Neorg. Khim. 31, 2495 - 2499 (1986).
  41. Structure and Stability of Complex Borohydride Derivatives of Beryllium and Magnesium and their Decomposition products. Correlated Nonempirical MO Calculations (in Russian): A. S. Ziubin, G. M. Chaban, O. P. Charkin, J. Kaneti, Zh. Neorg. Khim. 31, 2205 - 2209 (1986).
  42. A Semiempirical MNDO Study of Nitrogen Inversion and Amide Rotation in Formyltriaziridines: J. Kaneti, L. Hoesch, A. S. Dreiding, Helv. Chim. Acta 69, 1461 - 1468 (1986).
  43. A MNDO Study of Olefin Epoxidation by Peroxyacids. Hammond Effects on the Computed Transition Structures: J. Kaneti, Tetrahedron 42, 4017 - 4026 (1986).
  44. Structures and Energies of the Lithium, Sodium, and Magnesium Derivatives of the Anions CH2CN- and CH2NC-. Solvation and Aggregation of the Lithium Species: J. Kaneti, P. v. R. Schleyer, T. Clark, A. J. Kos, G. W. Spitznagel, J. Andrade, J. B. Moffat, J. Am. Chem. Soc. 108, 1481 - 1492 (1986): PDF archive.
  45. Biological Activity and Electronic Structure of 8-Oxyquinoline Derivatives (in Bulgarian): A. Shterev, J. Kaneti, Works of the Chem.-Pharm. Institute 16, 35 - 44 (1986).
  46. The Structures of Lithium and Magnesium Derivatives of Acetic Acid "Dianions": J. Kaneti, P. v. R. Schleyer, A. J. Kos, J. Chem. Soc. Chem. Commun. 1014 - 1016, 1985.
  47. Triaziridine, Azimine, and Triazene: a SCF Study of the Energy and Structure of N3H3 Isomers: M. T. Nguyen, J. Kaneti, L. Hoesch, A. S. Dreiding, Helv. Chim. Acta 67, 1918 - 1929 (1984).
  48. Conformational Analysis of Cytokinins and Analogs: J. Kaneti, E. Karanov, Chem.-Biol. Interactions 43, 73 - 85 (1983).
  49. Scaling Factors for the Calculated ab initio Force Field of Ketenimine: J. Kaneti, M. T. Nguyen, Commun. Dept. Chem. (Sofia) 16, 465 - 472 (1983).
  50. SCEP - Electron Correlation Calculations by the Method of Self-Consistent Electron Pairs: J. Kaneti, QCPE Bulletin 1, 41 (1981); QCPE Catalog, Program 422, vol. 14 (1982).
  51. On The Mechanism of the alpha-Alkynone Cyclization: a Theoretical Study - invited lecture, Dubrovnik, 1981: J. Kaneti, M. Karpf, A. S. Dreiding, Helv. Chim. Acta 65, 2517 - 2525 (1982).
  52. Theoretical Study of Ketenimine: Geometry, Electronic Properties, Force Constants, and Barriers to Inversion and Rotation: J. Kaneti, M. T. Nguyen, J. Mol. Structure (THEOCHEM) 87, 205 - 210 (1982).
  53. Determination of Constants of Anionic Substituents Based on Nitrile Infrared Frequencies and Intensities: I. G. Binev, R. Kuzmanova, J. Kaneti, I. Juchnovski, J. Chem. Soc. Perkin II 1533 - 1536, 1982.
  54. Cytokinin Activity of some N-Arylureas - Quantitative Structure Activity Relationships: R. Franke, E. Karanov, J. Kaneti, A. Gruska, Compt. rend. Acad. bulgare Sci. 34, 97 - 100 (1981).
  55. LFER Approach to the Effects of Neutral and Charged Substituents on Infrared Frequencies and Intensities. I. Substituted Benzonitriles. Determination of Constants of Anionic Substituents, I. Binev, R. Kuzmanova, J. Kaneti, I. Juchnovski, Commun. Dept. Chem. 1981, 14 (4), 470-486.
  56. Quantum Mechanical Conformational Analysis of Heterocyclic Analogues of Norephedrine: J. Kaneti, D. Mihailova, K. Faitondzhieva, L. Zheliazkov, Chem.-Biol. Interactions 30, 79 - 85 (1980).
  57. Conformation of Stereoisomeric Benzilphenylozazones: J. Kaneti, N. I. Christova, A. V. Spassov, Compt. rend. Acad. bulgare Sci. 33, 631 - 634 (1980).
  58. Infrared Spectra and Structure of Carbanions. 19. Anions Containing Ester, Amide, and Carboxylate Groups: I. Juchnovski, A. Fattah Nazir, M. Sahatchieva, J. Kaneti, I. Binev, Commun. Dept. Chem. 13, 269 - 288 (1980).
  59. A Semiempirical Study of Carbanions of Cyanoacetic Acid Derivatives: J. Kaneti, A. Fattah Nazir, I. Binev, V. Radomirska, I. Juchnovski, J. Molecular Structure (THEOCHEM) 68, 11 - 18 (1980).
  60. Perturbation Calculations of Long Range Interaction Energies of Doublet with Singlet Ground State Electronic Systems. 1. The CNDO Approximation: J. Kaneti, Commun. Dept. Chem. 12, 416 - 423 (1979).
  61. Nitrile Frequency and Intensity - Structure Relationships of trans-1,2-Diaryl Acrylonitriles: I. Binev, J. Kaneti, J. Tsenov, R. Kuzmanova, I. Juchnovski, Commun. Dept. Chem. (Sofia) 12, 228 - 246 (1979).
  62. Spectroscopic and Theoretical Studies of Arylmethylene Malonodinitriles. 2. Frequencies and Intensities of the Nitrile Groups: I. Binev, D. M. Vitanov, I. Juchnovski, J. Kaneti, Commun. Dept. Chem. 12, 162 - 172 (1979).
  63. Semiempirical Calculations of Force Fields for Molecules Containing Carbon - Nitrogen Bonds: I. Juchnovski, J. Dimitrova, J. Kaneti, Commun. Dept. Chem. 12, 97 - 105 (1979).
  64. Structure - Activity Relationships for Herbicidal N1-Aryl-N2-alkyl Thioureas: R. Franke, E. Karanov, J. Kaneti, Compt. rend. Acad. bulgare Sci. 31, 1051 - 1054 (1978).
  65. Spectroscopic and Theoretical Studies of Arylmethylene Malononitriles. 1. Electronic Spectra: J. Kaneti, D. M. Vitanov, I. Juchnovski, V. Juritsin, Commun. Dept. Chem. (Sofia) 11, 273 - 278 (1978).
  66. Effect of PAA Molecular Structure on the Nematic Liquid Crystal Phase: M. Kumanova, J. Kaneti, Molecular Crystals and Liq. Cryst. (Letters) 41, 177 - 181 (1978).
  67. Structural Effects on Nitrile Infrared Integrated Intensities of alpha,beta-Diarylcyanoethylenes: I. Juchnovski, R. Kuzmanova, J. Tsenov, J. Kaneti, I. Binev, Z. Naturforsch. 33B, 557 - 563 (1978).
  68. Dependence between Chemical Structure and Inhibition of Hill's Reaction for Certain Heterocyclic Derivatives of Urea and Acylamides: J. Kaneti, E. Karanov, Compt. rend. Acad. bulgare Sci. 31, 473 - 476 (1978).
  69. A Study of the Carbanions Generated from Acetonitrile, Acetonitrile-D3, and Acetonitrile-15N: I. Juchnovski, J. Dimitrova, I. Binev, J. Kaneti, Tetrahedron 34, 779 - 783 (1978).
  70. Infrared Study of Aromatic Nitrile Anion Radicals: I. Juchnovski, I. Binev, J. Kaneti, Communications of the Department of Chemistry (Sofia) 10, 554 - 577 (1977).
  71. Quantitative Structure Activity Relationships for Phytoactive Arylthioureas and Arylurea Derivatives, J. Kaneti, R. Hagemann, R. Franke, E. Karanov, Plant Growth Regulators, Ed. by Kudrev, Ivanova, Karanov, Bulg. Acad. Sci. Publ. House, Sofia, 1977, pp. 327 - 330.
  72. Design and Mechanism of Action of Antimetabolites: book - symposium proceedings: E. Golovinsky, J. Kaneti, Eds., Sofia, Bulg. Acad. Sci., 1976, pp. 1 - 322.
  73. Calculation of Interaction Energies for some Pyridine Containing Complexes: J. Kaneti - invited lecture, Suhl (DDR), 1976, Abh. Akad. Wiss. Deutsch. Med. Nat. 195 - 197, 1978.
  74. 3'- and 5'-Halogenothymidines - Electronic Structure and Inhibitory Activity on Thymidylate Kinase: J. Kaneti, E. Golovinsky, P. Langen, G. Kowollik, G. Etzold, Compt. rend. Acad. bulgare Sci. 28, 951 - 953 (1975).
  75. Quantum Chemical Interpretation of Biochemical Mechanisms - invited lecture, Dresden, 1973. J. Kaneti, Ergebn. exp. Medizin 24, 25 - 35 (1974).
  76. A Molecular Orbital Study of the Reaction Catalysed by the Enzyme Adenosine Kinase and its Active Site: J. Kaneti, J. Theoret. Biology 38, 169-179(1973).
  77. The Dependence of Some Characteristic IR frequencies of 2-Arylmethylene-1,3-indandiones on Their Electronic Structure. Steric Effects and Carbonyl Coupling: I. Juchnovski, J. Kaneti, Commun. Dept. Chem. (Sofia) 6, 615 - 623 (1973).
  78. A Molecular Orbital Study of some Stages of Purine Metabolic Pathways - plenary lecture, Varna, 1971: J. Kaneti, E. Golovinsky, S. Dimova, Virus-Cell Interactions and Virus Antimetabolites, Ed. by D. Shugar, FEBS Symp. vol. 22, pp. 163 - 176, Academic Press, 1972.
  79. A Correlation between the Effect of Some 5'-Substituted 5'-Deoxythymidines and the Enzyme Thymidylate Kinase and their Electronic Structure: J. Kaneti, E. Golovinsky, S. Dimova, P. Langen, G. Kowollik, M. Schuett, Compt. rend. Acad. bulgare Sci. 25, 1583 - 1586 (1972).
  80. Quantitative Relationships between the Electronic Structure and Biological Activity of some Analogues of Orotic Acid: J. Kaneti, E. Golovinsky, Chem.-Biol. Interactions 3, 421 - 428 (1971).
  81. Electronic Structure of the Rotational Isomers of Furfural: I. Juchnovski, J. Kaneti, Tetrahedron 27, 4269 - 4274 (1971).
  82. Analogues of Orotic Acid in the Reaction with Phosphoribosyl Pyrophosphate: E. Golovinsky, J. Kaneti, I. Yuchnovski, D. Genchev, J. Theoret. Biology 26, 29 - 32 (1970).
  83. A Theoretical Study of the Active Site of Orotidine-5'-phosphate Pyrophosphorylase: J. Kaneti, E. Golovinsky, I. Yuchnovski, D. Genchev, J. Theoret. Biology 26, 19 - 27 (1970).
  84. Electronic Structure and Antimetabolic Activity of "3-Deazaorotic", Helidaminic, and Uracil-6-acetic Acids: E. Golovinsky, G. Karamanov, J. Kaneti, Compt. rend. Acad. bulgare Sci. 23, 815 - 817 (1970).
  85. Electronic Substituent Effects and Carbonyl Stretching Frequencies of 2-Arylmethylene-1,3-indandiones: J. Kaneti, I. Yuchnovski, Tetrahedron 26, 4397 - 4402 (1970).
  86. Struktur und Elektronenspektren von 2-Aryliden-1,3-indandionen: J. Kaneti, I. Juchnovski, Commun. Dept. Chem. (Sofia) 3, 83 - 96 (1969).

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