Theoretical ab initio calculation of the indirect nuclear spin-spin coupling constants of monohetero cyclopropanes and cyclopropenes via the equations-of-motion method |
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| Institution: | 1. Department of Chemistry, Al al-Bayt University, Mafraq 25113, Jordan;2. Department of Chemistry, Faculty of Science, Kuwait University, P. O. Box 5969, Safat 13060, Kuwait;3. Organometallic and Organometalloid Chemistry Division, National Research Centre, Giza, Egypt;4. Faculty of Chemistry, Philipps University of Marburg, Hans-Meerwein-Strasse 4, Marburg 35032, Germany;5. Faculty of Pharmacy, Al-Zaytoonah University of Jordan, Amman 11733, Jordan;1. College of Chemistry and Material Science, Hebei Key Laboratory of Inorganic and Nano-Materials, National Demonstratin Center for Experimental Chemistry, Hebei Normal University, Shijiazhuang 050024, PR China;2. School of Safety Supervision, North China Institute of Science and Technology, Langfang 065201, PR China |
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| Abstract: | Nonempirical calculations using the equations-of-motion approach, which includes the main portion of electron correlation effects, are reported for the one-bond coupling constants in the three-membered rings borirane, cyclopropane, azirane, oxirane, silirane, phosphirane, and thiirane and related double-bond analogs. The important overall result is that the 1J(CC) and 1J(CC) constants are spread over broad ranges, much wider in the case of the double-bond species, with a nearly regular increase with the electronegativity of the central heteroatom. For the boron cycles the smallest 1J(CC)'s are predicted, with 1J(CC) surprisingly lower than 1J(CC). This exceptional pattern is accounted for in terms of the peculiar electronic structure of these rings formed by the electron-deficient B atom. The 1J(Heteroatom-C), 1J(Heteroatom-H) and 1J(CH) couplings correlate correctly with the available experimental data. |
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