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Title

THEORETICAL INVESTIGATION ON THE STRUCTURE, ELECTRON DENSITY, AND INTRAMOLECULAR HYDROGEN BOND STRENGTH OF 1, 2-DIACYLCYCLOPENTADIENES

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Abstract

 INTRODUCTION: IT HAS BEEN SUGGESTED THAT SHORT AND STRONG HYDROGEN BONDS (SSHBS) PLAY A KEY ROLE IN ENZYMATIC REACTIONS AND CAN STABILIZE TRANSITION STATE AND INTERMEDIATE SPECIES IN THE ACTIVE SITES [1]. IN RECENT YEARS, MODIFICATION OF PHYSICAL AND CHEMICAL PROPERTIES OF THE HYDROGEN BONDED SYSTEMS VIA SUBSTITUTION OF DIFFERENT GROUPS HAS BEEN STUDIED BY THEORETICAL AND EXPERIMENTAL METHODS [2].1, 2-DIACYLCYCLOPENTADIENES ARE CONJUGATED DICARBONYL COMPOUNDS WHICH THE INTRAMOLECULAR HYDROGEN BOND FORMATION IN THEIR ENOL FORM RESULTS A SEVEN-MEMBERED CHELATE RING. THE DIFFERENT SPATIAL STRUCTURE AND LONGER RESONANCE OF DELOCALIZED P-ELECTRONS MAKE THE RESONANCE ASSISTED INTRAMOLECULAR HYDROGEN BOND (RAHB) TO BE STRONGER THAN THAT OF B-DICARBONYLS.

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