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Eduardo A. Castro, Carlos Cobos and José L. Vicente
INIFTA, Suc.4, C.C. 16, Diag. 113 y 64, 1900 La Plata, Buenos Aires, Argentina
Editorial: New Editorial Team
Int. J. Mol. Sci. 2005, 6, i (PDF format, 13 K)

Special Issue: Special Issue Dedicated to Professor Marvin Charton  Correlation Analyst Par Excellence

Guest Editor: Tadeusz M. Krygowski

Tadeusz M. Krygowski
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland, Phone/Fax: (+48) 22 822 28 92; E-mail: [email protected]
*Author to whom correspondence should be addressed.
Guest Editorial: Special Issue Dedicated to Professor Marvin Charton Correlation Analyst Par Excellence
Int. J. Mol. Sci. 2005, 6, 1-2 (PDF format, 121 K)

John Shorter
29A, Meadowfields, Whitby, North Yorkshire, YO21 1QF, UK. (Emeritus Reader in Chemistry, University of Hull), E-mail: [email protected]
Marvin Charton-Correlation Analyst Par Excellence
Int. J. Mol. Sci. 2005, 6, 3-10 (PDF format, 187 K)

(open access to this paper was granted by MDPI after delay) 
Janusz Oszczapowicz
Department of Chemistry, Warsaw University, Pasteura 1, 02-093 Warszawa, Poland; Fax: (+48) 22-822-5996; E-mail [email protected]
Substituent Effects in the 13C-NMR Spectra of Six-Membered Nitrogen Heteroaromatic Compounds
Int. J. Mol. Sci. 2005, 6, 11-17 (PDF format, 169 K)

(open access to this paper was granted by MDPI after delay) 
Minoru Hirota ^1,2,*, Kazuhisa Sakakibara ¹, Tomoaki Yuzuri ¹ and Shin-ichi Kuroda ¹
1 Department of Materials Science and Chemical Engineering, Faculty of Engineering, Yokohama National University, Hodogaya-ku, Yokohama 240-8501, Japan
2 Kanagawa High-Technology Foundation, KSP Bldg. E-201, Kawasaki 213-0012, Japan
Dedicated to Professor Marvin Charton
* Author to whom correspondence should be addressed; E-mail: [email protected]
Re-examination of Steric Substituent Constants by Molecular Mechanics
Int. J. Mol. Sci. 2005, 6, 18-29 (PDF format, 274 K)

(open access to this paper was granted by MDPI after delay) 
Jan Svoboda ^1,*, Monika Pelcová ², Taejana Nevecná ² and Oldrich Pytela ³
1 Joint Laboratory of Solid State Chemistry, Academy of Sciences of the Czech Republic, University of Pardubice, 532 10 Pardubice, Czech Republic
2 Department of Physical Chemistry, Palacky University, 771 46 Olomouc, Czech Republic
3 Department of Organic Chemistry, University of Pardubice, 532 10 Pardubice, Czech Republic
*Author to whom correspondence should be addressed; Email: [email protected]
Kinetics and Mechanism of Acetoxymercuration and Acid-Catalysed Hydration of α Alkylstyrenes
Int. J. Mol. Sci. 2005, 6, 30-44 (PDF format, 274 K)


Tadeusz M. Krygowski *, Beata T. Stepien and Michal K. Cyranski
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland, Phone/Fax: (+48) 22 822 28 92
*Author to whom correspondence should be addressed; E-mail: [email protected]
How the Substituent Effect Influences π-Electron Delocalisation in the Ring of Reactants in the Reaction Defining the Hammett Substituent Constants σ_m and σ_p
Int. J. Mol. Sci. 2005, 6, 45-51 (PDF format, 241 K)

(open access to this paper was granted by MDPI after delay) 
Anna Zakrzewska ¹, Ryszard Gawinecki ^1,*, Erkki Kolehmainen ² and Borys Osmialowski ¹
1 Department of Chemistry, Technical & Agricultural University, Seminaryjna 3, PL-85-326 Bydgoszcz, Polan
2 Department of Chemistry, P.O. Box 35, FIN-40014, University of Jyväskylä, Finland
* Author to whom correspondence should be addressed: Phone: (+48) 052 3749070; Fax: (+48) 052 3731160. E-mail: [email protected]
¹³C-NMR Based Evaluation of the Electronic and Steric Interactions in Aromatic Amines
Int. J. Mol. Sci. 2005, 6, 52-62 (PDF format, 211 K)

(open access to this paper was granted by MDPI after delay) 
Artem Cherkasov
Division of Infectious Diseases, Faculty of Medicine, University of British Columbia, 2733, Heather street, Vancouver, British Columbia, V5Z 3J5, Canada. Tel. +1-604.875.4588, Fax. +1 604.875.4013; E-mail: [email protected]
Inductive QSAR Descriptors. Distinguishing Compounds with Antibacterial Activity by Artificial Neural Networks
Int. J. Mol. Sci. 2005, 6, 63-86 (PDF format, 308 K)


Jin Burm Kyong ^1,*, Hoshik Won ¹ and Dennis N. Kevill ^2,*
1 Department of Chemistry, Hanyang University, Ansan, Kyunggi-Do 425-791, Korea.
2 Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115-2862, U.S.A.
* Authors to whom correspondence should be addressed; E-mail: [email protected]; [email protected]
Application of the Extended Grunwald-Winstein Equation to Solvolyses of n-Propyl Chloroformate
Int. J. Mol. Sci. 2005, 6, 87-96 (PDF format, 228 K)

(open access to this paper was granted by MDPI after delay) 
N. Sbarbati Nudelman * and Alvaro Vázquez
Department of Organic Chemistry, Facultad de Ciencias Exactas, Universidad de Buenos Aires. Pab. II, P. 3, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Results presented in part at the XIV Symposium on Organic Chemistry (XIV SINAQO), Rosario (Argentina)
* Author to whom correspondence should be addressed; Email: [email protected]
Solvent and Ligand Effects on the Tandem Addition-Lithiation-Electrophilic Substitution of Phenyllithium on α,β-Unsaturated Carbonyl Compounds
Int. J. Mol. Sci. 2005, 6, 97-103 (PDF format, 175 K)


Johan A. Linthorst, Jaap E. Klijn and Jan B.F.N. Engberts*
Physical Organic Chemistry Unit, Stratingh Institute University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
* Author to whom correspondence should be addressed; e-mail: [email protected] Tel.: (+31)-50-3634242; Fax (+31)-50-3634296
Dedicated to Prof. Marvin Charton
Influence of Long-Tailed Alcohols on the Solubilisation of Cationic DHAB Bilayers
Int. J. Mol. Sci. 2005, 6, 104-118 (PDF format, 297 K)

(open access to this paper was granted by MDPI after delay) 
J.C. Dearden* and G.M. Bresnen
School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L 3 3AF, U.K; Homepage: www.staff.livjm.ac.uk/phamcron/qsar/qsar1.htm; Tel.: (+44)-151-231-2066; Fax: (+44)-151-231-2170
* Author to whom correspondence should be addressed; E-mail: [email protected]
Thermodynamics of Water-octanol and Water-cyclohexane Partitioning of some Aromatic Compounds
Int. J. Mol. Sci. 2005, 6, 119-129 (PDF format, 237 K)


Eduardo Humeres ^1,*, Maria da Gloria B. Peruch ¹, Regina F.P.M. Moreira ² and Wido Schreiner ³
1 Departamento de Química and 2 Departamento de Engenharia Química e Engenharia de Alimentos, Universidade Federal de Santa Catarina, 88040-670 Florianópolis, SC, Brazil
3 Departamento de Física, Universidade Federal do Paraná, Centro Politécnico, 81531-970 Curitiba, PR, Brazil
* Author to whom correspondence should be addressed; Tel.: (+55) 48 331 9219. Fax: (+55) 48 331 9711. E-mail: [email protected]
Reduction of Sulfur Dioxide on Carbons Catalyzed by Salts
Int. J. Mol. Sci. 2005, 6, 130-142 (PDF format, 226 K)

(open access to this paper was granted by MDPI after delay) 
Ewa D. Raczynska ^1,*, Mariusz Makowski ², Elzbieta Gornicka ³ and MaBgorzata Darowska ¹
1 Department of Chemistry, Agricultural University (SGGW), 02-776 Warsaw, Poland
2 Faculty of Chemistry, University of GdaDsk, 80-952 GdaDsk, Poland
3 Interdisciplinary Department of Biotechnology, Agricultural University (SGGW), 02-776 Warsaw, Poland
* Author to whom correspondence should be addressed; e-mail: [email protected]
Ab Initio Studies on the Preferred Site of Protonation in Cytisine in the Gas Phase and Water
Int. J. Mol. Sci. 2005, 6, 143-156 (PDF format, 237 K)

(open access to this paper was granted by MDPI after delay) 
Alexander Neugebauer ¹ and Günter Häfelinger ^2,*
1 Saarland University, Pharmaceutical and Medicinal Chemistry, Im Stadtwald, Building 32, D-66123 Saarbruecken, Germany. Tel.: (+49)-681-302-3224;
Fax: (+49)-681-302-4386e-mail: [email protected]
2 University of Tuebingen, Institute of Organic Chemistry, Auf der Morgenstelle 18, D-72076, Tuebingen, Germany. Phone: (+49)-7071-29-72440; Fax: (+49)-7071-29-5080
*Author to whom correspondence should be addressed; e-mail: [email protected]
Dedicated to Prof. Dr. Marvin Charton, a friend from the CAIC group
Ab initio post-HF CCSD(T) Calculations for Triplet and Singlet Methylene in Four Consecutive Dunning Basis Sets with Extrapolations to Infinite Limits for Various Molecular Properties
Int. J. Mol. Sci. 2005, 6, 157-176 (PDF format, 333 K)

Michael J. Bucknum ¹ and Eduardo A. Castro ^2,*
1 Georgia College & State University, Department of Chemistry and Physics, CBX 82, Milledgeville, GA 31061, U.S.A.
2 INIFTA, Theoretical Chemistry Division, Suc.4, C.C. 16, La Plata 1900, Argentina
* Author to whom correspondence should be addressed; e-mail: [email protected] / [email protected]
Jubilite: A 4-,8-connected Cubic Structural Pattern in Space Group Pm3
Int. J. Mol. Sci. 2005, 6, 177-187 (PDF format, 376 K)


Canping Pan *, Weixi Li, Yongshan Wang and Shuren Jiang
College of Applied Chemistry, China Agricultural University, Beijing 100094, P. R. China
Tel.: (+86) 10 62732949, Fax: (+86) 10 62733620
*Author to whom correspondence should be addressed; E-mail: [email protected]; URL: http://www.cau.edu.cn/lxy/
Octopamine Levels in Blattella Germanica L. Tissues by Capillary Gas Chromatography with Electron Capture Detection
Int. J. Mol. Sci. 2005, 6, 188-197 (PDF format, 106 K, 10 pages)


Canping Pan *, Weixi Li and Shuren Jiang
College of Applied Chemistry, China Agricultural University, Beijing 100094, P. R. China
Tel.: (+86) 10 62732949, Fax: (+86) 10 62733620
*Author to whom correspondence should be addressed; E-mail: [email protected]; URL: http://www.cau.edu.cn/lxy/
Study on the XPS-ESCA of Aluminum Phosphide Products
Int. J. Mol. Sci. 2005, 6, 198-202 (PDF format, 106 K, 5 pages)

Ali Erdemir ¹, Shenghua Li ^2,* and Yuansheng Jin ³
1 Energy Technology Division, Argonne National Laboratory, Argonne, IL 60439, USA
2 Lubricant Tribology, ChevronTexaco Global Lubricants, Richmond, CA 94802, USA
3State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, CHINA
*Author to whom correspondence should be addressed. Email: [email protected]; [email protected]
Relation of Certain Quantum Chemical Parameters to Lubrication Behavior of Solid Oxides
Int. J. Mol. Sci. 2005, 6, 203-218 (PDF format, 171 K, 16 pages)


Haydar Yüksek ^1,*, Ismail Cakmak ², Sibel Sadi ¹, Muzaffer Alkan ¹and Haci Baykara ²
1 Education Faculty, Kafkas University, 36100 Kars, Turkey; Fax: (+90)-474-2121185.
2 Department of Chemistry, Kafkas University, 36100 Kars, Turkey.
*Author to whom correspondence should be addressed; e-mail: [email protected]
Synthesis and GIAO NMR Calculations for Some Novel 4-Hetero-arylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives: Comparison of Theoretical and Experimental ¹H and ¹³C Chemical Shifts
Int. J. Mol. Sci. 2005, 6, 219-229 (PDF format, 109 K)

(open access to this paper was granted by MDPI after delay) 
Wolfgang Förner*, Hassan M. Badawi and Zaki S. Seddigi
Department of Chemistry, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia
*Author to whom correspondence should be addressed; e-mail: [email protected]
Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO₂-NNN, where X is F, Cl, Br
Int. J. Mol. Sci. 2005, 6, 230-244 (PDF format, 363 K)

(open access to this paper was granted by MDPI after delay) 
Arturas Ziemys ^1,2,* and Juozas Kulys ²
1 Vytautas Magnus University, Vileikos 8, 44404, Kaunas, Lithuania
2 Institute of Biochemistry, Mokslininku 12, 08662 Vilnius, Lithuania
* Author to whom correspondence should be addressed; E-mail: [email protected]
Inhibition of Heme Peroxidase During Phenol Derivatives Oxidation. Possible Molecular Cloaking of the Active Center
Int. J. Mol. Sci. 2005, 6, 245-256 (PDF format, 376 K)

Alaattin Güven
Chemistry Department, Anadolu University, 26470 Eskisehir, Turkey. Fax: (+90)-222-3353616. E-mail: [email protected]
Acidity Study on 3-Substituted Pyridines
Int. J. Mol. Sci. 2005, 6, 257-275 (PDF format, 121 K)

Hongsui Sun ¹, Peter W. Thulstrup ¹, Sine Larsen ² and Erik Larsen ^1,*
1 Department of Natural Sciences, The Royal Veterinary and Agricultural University, Thorvaldsensvej 40, DK-1871 Frederiksberg, Denmark
2 Centre for Crystallographic Studies, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark
* Author to whom correspondence should be addressed; E-mail: [email protected]
Tetra-tert-Butyl-di-µ-Hydroxo Digallium(III) and 1,12-Diaza-3,4:9,10-Dibenzo-5,8-Dioxo-cyclo-Pentadecane. Structure and Isomers of the Coordination Compound.
Int. J. Mol. Sci. 2005, 6, 276-290 (PDF format, 250 K)

Ali Arslantas ^1,* , Walter C. Ermler ¹ , Rahmi Yazici ² and Dilhan M. Kalyon ^2
1 Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, New Jersey 07030, USA
² Highly Filled Materials Institute (HFMI), Stevens Institute of Technology, Hoboken, New Jersey 07030, USA
* Author to whom correspondence should be addressed; Department of Chemistry, Kafkas University, Kars, Turkey, TR 36100. E-mail: [email protected]
Study of Polymorph Prediction For L-Ascorbic Acid
Int. J. Mol. Sci. 2005, 6, 291-302 (PDF format, 139 K)

Bo Zhou ^1,2, Runguang Sun ^1,*, Xiaofang Hu ³, Lihua Wang ², Haiping Wu ², Shiping Song ^2,* and Chunhai Fan ^2
1 School of Material Science and Engineering, Shanghai University, Shanghai 201800, China
² Shanghai Institute of Applied Physics, Chinese Academy of Science, Shanghai 201800, China
³ Bio-X Life Science Research Center, Shanghai Jiao Tong University, Shanghai 200030, China
* Authors to whom correspondence should be addressed; Tel.: +86 (0) 21 5955 6902, Fax: +86 (0) 21 5955 6902, E-mail: [email protected] and [email protected]
Facile Interfacial Electron Transfer of Hemoglobin Mediated by Conjugated Polymers
Int. J. Mol. Sci. 2005, 6, 303-310 (PDF format, 139 K)