An overlay calculation of the molecular force field of 2- and 3-halogeno derivatives of thiophene |
| |
| Institution: | 1. Dipartimento di Chimica, Laboratorio di Chimica Fisica, Università di Perugia, Via Elce di Sotto, 8, 06100 Perugia, Italy;2. Dipartimento di Fisica, Gruppo Nazionale di Struttura della Materia, Unità di Perugia, Università di Perugia, Via Elce di Sotto, 06100 Perugia, Italy;1. Department of Physics, Ethiraj College for Women (Autonomous), Chennai 600008, Tamil Nadu, India;2. University of Madras, Chennai 600005, Tamil Nadu, India;3. Department of Chemistry, Panimalar Engineering College, Poonamallee, Chennai 600 123, Tamil Nadu, India;4. Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;5. Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604407, Tamil Nadu, India;1. Department of Chemistry, CHRIST (Deemed to be University), Hosur Road, Bengaluru 560029, India;2. Department of Botany and Microbiology, College of Science, King Saud University, P.O Box 2455, Riyadh 11451, Saudi Arabia;3. Department of Physics, Arignar Anna Govt. Arts College, Cheyyar 604407, Tamil Nadu, India;1. Department of Physics, Vel Tech Rangarajan Dr. Sagunthala R&D Institute of Science and Technology, Avadi, Chennai 600062, India;2. Department of Physics, Vel Tech HighTech Dr. Rangarajan Dr. Sakunthala Engineering College, Avadi, Chennai 600062, India;3. Laboratory of Quantum and Statistical Physics (LR18ES18), University of Monastir, 5079, Tunisia;4. Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh 11451, Saudi Arabia;5. Department of Physics, Priyadarshini Engineering College, Chettiyappanur, Vaniyambadi, Tamil Nadu, India;6. Department of Physics, Saveetha School of Engineering, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai 602105, Tamilnadu, India;7. Department of Chemistry, Karpagam Academy of Higher Education, Coimbatore 641021, Tamil Nadu, India;8. Centre for Material Chemistry, Karpagam Academy of Higher Education, Coimbatore 641021, Tamil Nadu, India |
| |
| Abstract: | A normal mode calculation, which includes force constants, vibration mean amplitudes, Coriolis parameters and thermodynamic properties, has been performed on a series of six halogenated thiophenes. The zeroth-order force field we have used is that of the thiophene parent molecule, and some specific force constants and interaction constants have been refined using the overlay technique. Results show that the halogen substitution acts upon the heterocyclic ring motion frequencies as an isotopic substitution, viz. with small electronic effects but with remarkable mass effects. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
