Intermolecular complexes of halocyclopropenone derivatives with the hypohalous acids HOF, HOCl, HOBr, and HOI

Authors : Dariush MIRZAEI, Abedien ZABARDASTI, Yaghoub MANSOURPANAH

Pages : 651-662

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Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :The intermolecular interactions between halocyclopropenone derivatives insert ignore into journalissuearticles values(HC$_{3}$OX; X $=$ I, Br, Cl, and F); and hypohalous acids insert ignore into journalissuearticles values(HOY; Y $=$ I, Br, Cl, and F); were studied via the MP2 method utilizing the aug-cc-pVTZ and aug-cc-pVTZinsert ignore into journalissuearticles values(-PP); basis sets. The three types of complexes were hydrogen bonds, halogen bonds, and complexes containing both hydrogen and halogen bonds. The results obtained indicated that interactions in the Type 1 complexes were stronger than those in Types 2 and 3. The H-O bonds revealed red shifts with complex formation in Types 1 and 2. The O-Y bonds displayed red shifts in the Type 3 and blue shifts in the Type 2 structures. Molecular electrostatic potential, quantum theory of atoms in molecules, and natural bond orbital methodologies were used to analyze these interactions.
Keywords : Hydrogen bond, halogen bond, cyclopropenones, hypohalous acids