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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 10
BKCSDE 29(10)
October 20, 2008

Title	Vibrational Analysis and Intermolecular Hydrogen Bonding of Azodicarbonamide in the Pentamer Cluster
Author	Choongkeun Lee, Sun Kyung Park, Kyung Chul Min, Yunsoo Kim, Nam Soo Lee*
Keywords	Vibrational analysis, Azodicarbonamide, Pentamer, Intermolecular hydrogen bonding
Abstract	Pentamer cluster of azodicarbonamide (ADA) based on the crystalline structure was investigated for the equilibrium structure, the stabilization energies, and the vibrational properties at various levels of the density functional theory. Stretching force constants of N…H or O…H, and angle-bending force constants of N-H…N or N-H…O for intermolecular hydrogen bonds in the pentamer cluster were obtained in 0.2-0.5 mdyn/A and 1.6-2.0 mdynA, respectively. The geometry of central ADA molecule fully hydrogen bonded with other four molecules shows good coincidence to the crystalline structure except the bond distances of N-H. Calculated Raman and infrared spectra of central ADA molecule in cluster represent well the experimental spectra of ADA obtained in the solid state compared to a single molecule. Detailed structural and vibrational properties of central ADA molecule in the pentamer cluster are presented.
Page	1951 - 1959
Full Text	PDF

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