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Use of the semiempirical MNDO method for the prediction of equilibrium geometries and relative stability of exo- and endo-5-nitro-2-norbornenes
Institution:1. Department of Physics, Madras Christian College, East Tambaram 600059, Tamil Nadu, India;2. Department of Physics, Sri Venkateswara College of Engineering, Sriperumbudur 602117, Tamil Nadu, India;3. University of Madras, Chennai 600005, Tamil Nadu, India;4. Department of Physics, Women''s Christian College, Nagercoil-629001, Tamil Nadu, India;5. Periyar University Centre for Post Graduate and research Studies, Dharmapuri, Tamil Nadu, 635205, India;6. Department of Chemistry, Karpagam Academy of Higher Education, Coimbatore, 641021, Tamil Nadu, India;7. Centre for Material Chemistry, Karpagam Academy of Higher Education, Coimbatore, 641021, Tamil Nadu, 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. 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
Abstract:The structural and energetic parameters for exo- and endo-5-nitro-norbornenes have been obtained via the MNDO method. The results have been compared with the geometrical parameters calculated from the vicinal coupling constants deduced from the 1H NMR spectra.
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