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Title

THEORETICAL STUDY OF THE SUMANENE NANOSTRUCTURE FUNCTIONALIZATION BY DIAZOMETHANE IN THE GAS PHASE USING DENSITY FUNCTIONAL THEORY

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Abstract

 IN THIS WORK, THE MECHANISM OF THE 1,3- DIPOLAR CYCLOADDITION OF DIAZOMETHANE WITH SUMANENE ARE STUDIED USING QUANTUM CALCULATIONSAT B3LYP/6- 311+G (D,P) LEVEL OF THEORY. THIS REACTIONS IN FOURTEEN PATHWAYS WERE CONSIDERED. VIBRATIONAL ANALYSIS AND INTRINSIC REACTION COORDINATE(IRC) CALCULATIONS WERE DONE AND THE RATE CONSTANTS FOR ALL PATHS WERE CALCULATED BY USING CANONICAL TRANSITION STATE THEORY (CTST). P8 (PRODUCT WITH METHYL GROUP IN RIM BENZYLIC POSITION) IS MOST STABLE AND P7 (PRODUCT WITH FIVE MEMBERS RING IN HUB6 POSITION) IS MOST UNSTABLE PRODUCT AND BEST POSITION FOR FUNCTIONALIZATION IS HUB6. ...

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