Effects of hydrogen-bond and cooperativity in the vibrational spectra of Luminol |
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| Affiliation: | 1. School of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, PR China;2. Beijing Aerospace New Trend Machinery and Equipment Co., Ltd., Beijing 100039, PR China;3. Southwest Technology and Engineering Research Institute, Chongqing 400039, PR China;4. School of Mechanical Engineering, Anhui Sanlian University, Hefei 230601, PR China;1. Department of Chemical & Biomolecular Engineering, National University of Singapore, 4 Engineering Drive 4, Singapore 117585, Singapore;2. Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, 138632 Singapore, Singapore;1. Welsh Rugby Union, Cardiff, UK;2. Sports Injury Research Group, Cardiff School of Sport, Cardiff Metropolitan University, UK |
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| Abstract: | Luminol, one of the most popular electrochemiluminescence systems used in forensic chemistry, proved to be a suitable system to study the importance of cooperativity in hydrogen-bond chains. The computational pairwise approach PiMM was applied to the system and a thorough band assignment was accomplished. Hydrogen-bond and hydrogen-bond cooperativity effects were assessed through a confrontation of energy, geometry and wavenumber changes from monomer and dimer on one hand and dimer and “full-cluster” trimer on the other. For the first time the PiMM method was also used to successfully predict changes in band relative intensities. |
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