AMINO DERIVATIVES OF FURAZAN ARE WIDELY USED AS BUILDING BLOCKS IN FINE ORGANIC SYNTHESES [1- 2]. ON THE OTHER HAND, THESE COMPOUNDS MAY ALSO BE CONSIDERED AS PROMISING HIGH-ENERGY COMPONENTS IN EXPLOSIVE AND PROPELLANT FORMULATIONS. AMINOFURAZANS WERE THE OBJECTS OF DIFFERENT...

BACKGROUND: BEARING IN MIND THAT HYDROGEN IS A CLEAN SYNTHETIC FUEL THAT PERSUADED SCIENTISTS TO INTRODUCE HYDROGEN AS AN IDEAL REPLACEMENT FOR LIMITED AND HARMFUL FOSSIL FUELS [1]. SO, THE ADSORPTION OF HYDROGEN IS VERY IMPORTANT FOR ITS USAGE AS AN ENERGY CARRIER. …

INTRODUCTION: VALENCE SHELL ELECTRON PAIR REPULSION (VSEPR) RULE WHICH IS BASED ON THE ELECTRON-PAIR ELECTROSTATIC REPULSION IS USED TO PREDICT SHAPE OF SIMPLEMOLECULES. THIS THEOREM IMPLIES THAT VOLUME OF ELECTRON PAIRS HAS THE MOST CONSIDERABLE ROLE IN SHAPE DETERMINATION OF MOLECULES AND, IF FOUR PAIRS OF ELECTRONS ARE LOCATED AROUND THE CENTRAL ATOM, THEY WILL BE TETRAHEDRON SHAPED AND THE ANGLE BETWEEN THE BONDS WILL BE ABOUT 109 DEGREES [1]. ACCORDING TO THIS THEORY, STRUCTURE OF AMMONIA IS TETRAHEDRON AND LONE PAIR OF NITROGEN OCCUPIES ONE OF ITS CORNERS, SO, ITS STRUCTURE IS PYRAMIDAL. DUE TO THE LARGER VOLUME OF LONE PAIR IN THIS MOLECULE, BONDING PAIRS OF ELECTRONS ARE PUSHED AND, THEREFORE, INTERNAL ANGLE OF THE MOLECULE IS SMALLER THAN THE ONE PREDICTED FOR TETRAHEDRON [2].

DENSITY FUNCTIONAL THEORY (DFT) USING PBE, PBE1PBE, B3P86, B97-1 AND BHANDHLYP FUNCTIONALS AS WELL AS MP2 CALCULATIONS EMPLOYING THE TZVP BASIS SET WERE USED TO STUDY THE FORMATION OF FOUR HOST-GUEST COMPLEXES WITH FORMULA [H3L···X]2+ (X=F-, CL-, BR- AND I-) IN WHICH THE HALIDE ANION FORMS A TRIPODAL CO-ORDINATION PYRAMID WITH THE FULLY PROTONATED FORM OF 1,4,7-TRIAZACYCLONONANE ([9]ANEN3, L). STERIC, ELECTRONIC, AND SOLVENT EFFECTS [1-2] IN FORMATION OF THESE COMPLEXES WERE INVESTIGATED. THE RESULTS OF CALCULATIONS ON THE STRUCTURAL PARAMETERS OF [H3L···CL]2+ SHOWED THAT THE CALCULATED DATA WITH BHANDHLYP FUNCTIONAL HAVE THE BEST AGREEMENT WITH THE EXPERIMENTAL DATA [3] AND ALL FIVE DFT METHODS GIVE THE BETTER RESULT THAN MP2. THE RESULT OF CALCULATIONS ON THE INTERACTION AND THE FORMATION ENERGIES, IN AGREEMENT WITH NBO AND AIM DATA, SHOWS THE FOLLOWING TREND FOR THE FORMATION OF COMPLEXES IN THE GAS PHASE: [H3L···F]2+>[H3L···CL]2+>[H3L···BR]2+>[H3L···I]2+.

BACKGROUND: TRIAZINES APPEAR IN THREE ISOMERIC FORMS INCLUDING 1, 2, 3-TRIAZINE 1, 1, 3, 5-TRIAZINE 2 AND 1, 2, 4-TRIAZINE 3 [1]. THE FIRST SYNTHESIS OF THE PARENT COMPOUND 1 WAS REPORTED IN 1981 [2]. WHILE THE CHEMISTRY OF 1 IS VERY SCANT, TRIAZINE 2 WAS FIRST ISOLATED IN 1895 BY NEF [3] AND THERE HAVE BEEN MANY STUDIES DEALING WITH ITS CHEMISTRY. …

THE LAST 15-20 YEARS HAVE WITNESSED THE EXTREMELY RAPID DEVELOPMENT OF ORGANOTELLURIUM CHEMISTRY. OUTLETS FOR THE CONSIDERABLE CURRENT INTEREST INCLUDEA) APPLICATION OF ORGANOTELLURIUM COMPOUNDS IN ORGANIC SYNTHESIS, (B) NUCLEARMEDICINE, (C) NON-SILVER IMAGING, (D) NEW CONDUCTING MATERIAL AND(E) LIGAND CHEMISTRY [1-2].OVER THE PAST 10 YEARS, INTERACTIONS INVOLVING AROMATIC GROUPS, SUCH AS AROMATIC-AROMATIC AND AROMATIC-CATION INTERACTIONS, HAVE BEEN IDENTIFIED AS NONCOVALENT FORCES THAT OCCUR NATURALLY IN BIO-SYSTEMS [3]. ON THE OTHER HAND, LIGHT-ATOM (LONE PAIR) INTERACTIONS HAVE BEEN INDICATED AS BEING PREVALENT IN STABILIZING THEIR CRYSTAL STRUCTURES. BIBLIOGRAPHIC REVIEWS IN THE REALM OF HEAVY-ATOM STRUCTURES OF TELLURIUM, TIN, LEAD AND ARSENIC SYSTEMS HAVE SHOWN THAT METAL(LONE PAIR)…. P(ARYL) INTERACTIONS MAY ALSO FUNCTION AS SUPER MOLECULAR SYNTHONS THAT LEAD TO WELL-DEFINED AGGREGATION PATTERNS IN DIMENSIONS THAT ARE NOT OTHERWISE STABILIZED BY OTHER INTERMOLECULAR INTERACTIONS [4].HEREIN WE REPORT A DENSITY FUNCTIONAL THEORY (DFT) AND MP2 CALCULATIONS ON POSSIBLE INTERACTION IN H2TE...BENZENE SYSTEM IN FOUR POSSIBLE CONFORMERS (FIG. 1). CALCULATIONS WERE PERFORMED USING THE GAUSSIAN 09PROGRAM.WE USED THE DFT(B3LYP, BP86 AND M06-2X) AND MP2 METHODS TO ESTIMATE MOLECULAR GEOMETRIES AND INTERACTION ENERGIES. THE 6-311++G** AND TZVP BASIS SETS WERE SUPPLEMENTED. THE RESULTS SHOW THAT THE TE INTERACTION WITH THE P-SYSTEM OF AROMATIC COMPOUNDS IS VERY WEAK; AND THE B3LYP AND BP86 METHODS ARE NOT THE GOOD AND ACCEPTABLE METHODS FOR STUDY ON THIS INTERACTION. ON THE OTHER HAND THE PRESENT DATA SHOWED THAT THE BEST METHODS FOR DESCRIBING THIS TYPE OF INTERACTION WOULD BE MP2 AND M062X.