DFT study of Raman spectra of phosphorus-containing dendrimers built from thiophosphoryl core |
| |
| Institution: | 1. Kazan State Architect and Civil Engineering University, Zelenaya 1, 420043 Kazan, Russia;2. AE Arbuzov Institute of Organic and Physical Chemistry, Russian Academy of Science, Arbuzov Str. 8, 420088 Kazan, Russia;3. Laboratorie de Chimie de Coordination, CNRS, 205 route de Narbonne, 31077 Toulouse Cedex 4, France;1. Institut UTINAM (UMR CNRS 6213), Université de Franche-Comté, 16 route de Gray, 25030 Besançon cedex, France;2. Chrono-Environnement (UMR CNRS 6249), Université de Franche-Comté, 16 route de Gray, 25030 Besançon cedex, France;1. A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 1 Favorsky Str., 664033 Irkutsk, Russian Federation;2. Department of Chemistry, National Dong Hwa University, Hualien, Taiwan 97401, Republic of China;3. N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 9 Lavrentiev Ave., 630090 Novosibirsk, Russian Federation;4. Novosibirsk State University, 2 Pirogova Str., Novosibirsk 630090, Russian Federation;1. J. Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences, Prague, Czech Republic;2. CEITEC – Central European Institute of Technology, Masaryk University, Brno, Czech Republic;3. Institute of Chemistry, Faculty of Materials Science and Engineering, University of Miskolc, 3515 Miskolc, Hungary;4. Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic;5. Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry of the Russian Academy of Science, Moscow Ul. Miklukho-Maklaya, Moscow 117997, Russia;1. Dow Division of Health Services Research, Department of Urology, University of Michigan, Ann Arbor, MI, USA;2. Veterans Affairs Healthcare System, Ann Arbor, MI, USA;3. Department of Health Management and Policy, School of Public Health, University of Michigan, Ann Arbor, MI, USA;4. Department of Learning Health Sciences, Schools of Information and Public Health, University of Michigan, Ann Arbor, MI, USA;1. III. Physikalisches Institut, RWTH Aachen University, 52056 Aachen, Germany;2. Department of Physics and Astronomy, University of Alabama, Tuscaloosa, AL 35487, USA;3. Argonne National Laboratory, Argonne, IL 60439, USA;4. APC, AstroParticule et Cosmologie, Université Paris Diderot, CNRS/IN2P3, CEA/IRFU, Observatoire de Paris, Sorbonne Paris Cité, 75205 Paris Cedex 13, France;5. Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro, RJ, cep 22290-180, Brazil;6. The Enrico Fermi Institute, The University of Chicago, Chicago, IL 60637, USA;7. Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas, CIEMAT, E-28040, Madrid, Spain;8. Columbia University, New York, NY 10027, USA;9. University of California, Davis, CA 95616-8677, USA;10. Physics Department, Drexel University, Philadelphia, PA 19104, USA;11. Hiroshima Institute of Technology, Hiroshima, 731-5193, Japan;12. Department of Physics, Illinois Institute of Technology, Chicago, IL 60616, USA;13. Institute of Nuclear Research of the Russian Academy of Science, Russia;14. Commissariat à l''Energie Atomique et aux Energies Alternatives, Centre de Saclay, IRFU, 91191 Gif-sur-Yvette, France;15. Department of Physics, Kansas State University, Manhattan, KS 66506, USA;p. Department of Physics, Kobe University, Kobe, 657-8501, Japan;q. NRC Kurchatov Institute, 123182 Moscow, Russia;r. Massachusetts Institute of Technology, Cambridge, MA 02139, USA;s. Max-Planck-Institut für Kernphysik, 69117 Heidelberg, Germany;t. Department of Physics, Niigata University, Niigata, 950-2181, Japan;u. University of Notre Dame, Notre Dame, IN 46556-5670, USA;v. IPHC, Université de Strasbourg, CNRS/IN2P3, F-67037 Strasbourg, France;w. SUBATECH, CNRS/IN2P3, Université de Nantes, Ecole des Mines de Nantes, F-44307 Nantes, France;x. Physik Department, Technische Universität München, 85747 Garching, Germany;y. Department of Physics and Astronomy, University of Tennessee, Knoxville, TN 37996, USA;z. Research Center for Neutrino Science, Tohoku University, Sendai 980-8578, Japan;11. Tohoku Gakuin University, Sendai, 981-3193, Japan;12. Department of Physics, Tokyo Institute of Technology, Tokyo, 152-8551, Japan;13. Department of Physics, Tokyo Metropolitan University, Tokyo, 192-0397, Japan;14. Kepler Center for Astro and Particle Physics, Universität Tübingen, 72076 Tübingen, Germany;15. Universidade Federal do ABC, UFABC, Saõ Paulo, Santo André, SP, Brazil;16. Universidade Estadual de Campinas – UNICAMP, Campinas, SP, Brazil;17. Center for Neutrino Physics, Virginia Tech, Blacksburg, VA, USA;18. Laboratoire Neutrino de Champagne Ardenne, domaine d''Aviette, 08600 Rancennes, France;1. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryoohara, Kyoto 615-8245, Japan;2. Department of Chemistry, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan |
| |
| Abstract: | The FT-Raman spectra of the first and second generations of phosphorus-containing dendrimers with terminal benzaldehyde and P–Cl groups have been recorded and analyzed. The structural optimization and normal mode analysis were performed for dendrimers on the basis of the density functional theory (DFT). The calculated geometrical parameters, harmonic vibrational frequencies and Raman scattering activities are predicted in a good agreement with the experimental data. The experimental Raman spectra of dendrimers were interpreted by means of potential energy distribution. Relying on DFT calculations the lines of the core, repeating units and terminal groups of dendrimers were assigned.The influence of the encirclement on the line frequencies and intensities was studied and due to the predictable, controlled and reproducible structure of dendrimers the information, usually inaccessible is obtained. The strong line at 1600 cm−1 show marked changes of intensity in dependence of aldehyde ( CH O) or azomethyne (CHN) substituents in the aromatic ring. The polarizabilities and lipophilicity of the eleven generations of dendrimers were estimated based on the calculated values of the first generations. |
| |
| Keywords: | Phosphorus-containing dendrimers Raman spectra |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
