Theoretical investigation on the conformational space of perfluorohydroxylamine,F2NOF |
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| Institution: | 1. CEQUINOR, Centro de Química Inorgánica (CONICET, UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, B1900AVV La Plata, Argentina;2. LaSeISiC, Laboratorio de Servicios a la Industria y al Sistema Científico (CIC, CONICET, UNLP), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata Cno. Centenario entre 505 y 508, 1897 Gonnet, Argentina;1. Università degliStudi di Firenze, Dipartimento Di Chimica, Laboratorio di ChimicaBioinorganica, Polo Scientifico, Via della Lastruccia3, 50019 Sesto Fiorentino, Florence, Italy;2. Istituto di Bioscienze e Biorisorse, CNR, Via Pietro Castellino 81, Napoli, Italy;3. Università degliStudi di Firenze, DipartimentoNeurofarba, Sezione di ScienzeFarmaceutiche, Polo Scientifico, Via U. Schiff 6, 50019 Sesto Fiorentino, Florence, Italy;1. Graduate Institute of Marine Biology, National Dong Hwa University, Pingtung 944, Taiwan;2. National Museum of Marine Biology and Aquarium, Pingtung 944, Taiwan;3. Medicine Department, Zuoying Branch of Kaohsiung Armed Forces General Hospital, Kaohsiung 833, Taiwan;4. Division of Neurosurgery, Department of Surgery, Kaohsiung Armed Forces General Hospital, Kaohsiung 802, Taiwan;5. Department of Neurological Surgery, Tri-Service General Hospital, National Defense Medical Center, Taipei 114, Taiwan;6. Department of Marine Biotechnology and Resources, National Sun Yat-sen University, Kaohsiung 804, Taiwan;7. Department of Obstetrics and Gynecology, Kaohsiung Veterans General Hospital, Kaohsiung 813, Taiwan;8. Department of Obstetrics and Gynecology and Institute of Clinical Medicine, National Yang-Ming University, Taipei 112, Taiwan;9. Department of Pharmacy and Graduate Institute of Pharmaceutical Technology, Tajen University, Pingtung 907, Taiwan;10. Doctoral Degree Program of Marine Biotechnology, National Sun Yat-sen University and Academia Sinica, Kaohsiung 804, Taiwan;11. Department of Life Science and Institute of Biotechnology, National Dong Hwa University, Hualien 974, Taiwan;12. Department of Sport, Health and Leisure, Cheng Shiu University, Kaohsiung 833, Taiwan;13. Chinese Medicine Research and Development Center, China Medical University Hospital, Taichung 404, Taiwan;14. School of Pharmacy, College of Pharmacy, China Medical University, Taichung 404, Taiwan;15. Center for Molecular Medicine, China Medical University Hospital, Taichung 404, Taiwan;p. Graduate Institute of Natural Products, Kaohsiung Medical University, Kaohsiung 807, Taiwan;1. Department of Chemistry, Zhejiang University, Hangzhou 310027, PR China;2. Carbohydrate Chemistry and Biotechnology Jiangnan University Key Laboratory of Ministry of Education, Wuxi 214122, PR China;3. Zhejiang Provincial Key Lab for Chem. & Bio. Processing Technology of Farm Produces, Hangzhou 310023, PR China;1. Department of Chemistry & Pharmaceutical Sciences, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy;2. Molecular Simulation Engineering (MOSE) Laboratory, DI3, Piazzale Europa 1, University of Trieste, 34127 Trieste, Italy |
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| Abstract: | The conformational space of perfluorohydroxylamine, F2NOF, is studied using the CCSD/aug-cc-pVDZ level of theory. It is found that the lowest-energy form of F2NOF exhibits an anti conformation. This finding agrees with other theoretical studies, which indicate that the anti form is the most stable conformation upon H2NOH fluorination on oxygen and/or nitrogen takes place L. Radom, W.J. Hehre, J.A. Pople, J. Am. Chem. Soc. 94 (1972) 2371]. On the other hand, the present result is in complete disagreement with recent theoretical studies, in which the syn form of F2NOF is proposed to be the minimum-energy conformation P. Antoniotti, F. Grandinetti, Chem. Phys. Lett. 366 (2002) 676]. An NBO analysis at the B3LYP/aug-cc-pVDZ level of theory reveals that the interaction between the nitrogen lone pair and the OF antibond on one hand, and interactions between one oxygen lone pair and the two NF antibonds on the other hand, are responsible for the deep minimum, in which the anti conformer lies. Only those stabilizing interactions originated in the abovementioned oxygen lone pair accounts for the very flat region, in which the syn form is located. |
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