Vibrational analysis and molecular structure of bipyrazine |
| |
| Institution: | 1. PG and Research Department of Physics, Thiru.Vi.Ka Govt Arts College, Thiruvarur 610 003, Affiliated to Bharathidasan University, Tiruchirappali-24, Tamilnadu, India;2. Department of Physics, Thalapathy K.Vinayakam Womens Arts and Science College, Tiruttani 631209, Tamilnadu, India;3. Research Lab-B043, Department of Chemistry, Integral University, Lucknow 226026, UP, India;4. Department of Biological and Synthetic Chemisty, Centre of Biomedical Research, SGPGIMS-Campus, Raebareli Road, Lucknow 226014, U.P., India;5. Department of Chemistry, Karpagam Academy of Higher Education, Coimbatore - 641021, Tamil Nadu, India;6. Centre for Material Chemistry, Karpagam Academy of Higher Education, Coimbatore - 641021, Tamil Nadu, India;7. Department of Mathematics, Sri Chandrasekharendra Saraswathi viswa Mahavidyalaya, Enathur, Kanchipuram - 631561, India;8. Department of Physics, Arignar anna Govt. Arts College, Cheyyar 604 407, Tamilnadu, India;1. Department of Physics, Arignar Anna Govt.Arts College, Cheyyar, Tamilnadu 604 407, India;2. Vocational School of Food, Agriculture and Livestock, University of Bingöl, Bingöl 12000, Turkey;3. Department of Chemistry, Karpagam Academy of Higher Education, Coimbatore, Tamil Nadu 641021, India;4. Centre for Material Chemistry, Karpagam Academy of Higher Education, Coimbatore, Tamil Nadu 641021, India;5. Department of Chemistry, Jamia Millia Islamia, New Delhi, Delhi 110025, India;1. Department of Physics, Ethiraj College for Women, Chennai 600 008, Tamil Nadu, India;2. Department of Physics, Panimalar Engineering College, Chennai-600 123, Tamil Nadu, India;3. Department of Chemistry, Karpagam Academy of Higher Education, Coimbatore, 641021, Tamil Nadu, India;4. Centre for Material Chemistry, Karpagam Academy of Higher Education, Coimbatore, 641021, Tamil Nadu, India;5. Department of Chemistry, Jamia Millia Islamia, New Delhi, 110025, Delhi, India;6. Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604 407, Tamilnadu, India |
| |
| Abstract: | A complete vibrational analysis of bipyrazine is presented, based on IR and Raman data and on the predictions of a valence force field initially transferred from 2,2′-bypirimidine. A set of refined force constants, obtained from the experimental data of both molecules, is also proposed to improve the agreement with observed data for the out-of-plane modes. Both experimental data and calculation suggest a centro-symmetric, trans planar conformation for bipyrazine. The vibrational assignment is discussed in terms of the kinetic energy distribution which, unlike the procedure based on the potential energy, is not influenced by numerical values of frequencies and force constants and allows unambiguous identification of normal modes in which each ring moves as a whole. Different frequency shifts for ring vibrations are predicted, for a model related to bipyrazine adsorbed to a metallic substrate through a nitrogen atom, in ortho or meta position relative to the inter-ring bond. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
