Frontier Molecular Orbital Study for the Reaction of Tresyl Chloride
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概要
- 論文の詳細を見る
In the current studies, we used frontier molecular orbital theory to understand the coupling reaction of tresyl chloride (Cl-SO_2CH_2CF_3)-activated titanium and fibronectin. Because titanium contains a large number of basic functions, it is impossible to calculate the molecular orbital of titanium. Therefore, we used methanol as model compound for calculations. Semi-empirical determinations of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for methanol, tresyl chloride, tresylated methanol, and methyl amine were obtained using PM3 Hamiltonian calculations. We found that energy difference between the HOMO of methanol and the LUMO of tresyl chloride (9.004 eV) is smaller than that between the LUMO of methanol and the HOMO of tresyl chloride (15.855 eV). This suggests that the reaction of tresyl chloride and methanol is dominated by the interaction of the HOMO of methanol and LUMO of tresyl chloride. In addition, the energy difference between the LUMO of tresylated methanol and HOMO of methyl amine (8.559 eV) is smaller than that between the LUMO of methanol and HOMO of methyl amine (12.909 eV). Therefore, the nucleophilic reaction of methyl amine towards tresylated methanol proceeds more easily than that of the reaction towards methanol. In conclusion, the tresylation of methanol improves its reactivity towards methyl amine by reducing methanol's LUMO energy levels.
- 日本大学の論文
著者
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HAYAKAWA Tohru
Department of Dental Biomaterial, Nihon University School of Dentistry at Matsudo
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NEMOTO Kimiya
Department of Dental Biomaterials, Nihon University School of Dentistry at Matsudo
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Nemoto Kimiya
日本大学松戸歯学部口腔科学研究所
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Nemoto Kimiya
Department Of Dental Biomaterials Research Institute Or Oral Science Nihon University School Of Dent
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Nemoto Kimiya
Department Of Dental Biomaterials Research Institute Of Oral Science Nihon University School Of Dent
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Nemoto Kimiya
Department Of Dental Materials Nihon University School Of Dentistry
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Nemoto Kimiya
Department Of Dental Biomaterials Nihon University School Of Dentistry At Matsudo
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NAGAI Megumi
Department of Comprehensive Clinical Dentistry, Research Institute of Oral Science, Nihon University
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Yamamoto Masafumi
Department of Oral Medicine, Research Institute of Oral Science, Nihon University School of Dentistr
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Makimura Masaharu
Department of Comprehensive Clinical Dentistry, Research Institute of Oral Science, Nihon University
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Nemoto K
Department Of Dental Biomaterials Research Institute Or Oral Science Nihon University School Of Dent
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Nagai Megumi
Department Of Comprehensive Clinical Dentistry Nihon University School Of Dentistry At Matsudo
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Nemoro Kimiya
Department Of Dental Biomaterials Nihon University School Of Dentistry At Matsudo
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Nemoro Kimiya
日本大学松戸歯学部 歯科理工学
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Yamamoto M
Ntt Electronics Corporation
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Yamamoto M
Nihon University Graduate School Of Dentistry At Matsudo Clinical Pathology:department Of Oral Medic
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Hayakawa Tohru
Nihon Univ. School Of Dentistry At Matsudo Chiba Jpn
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Hayakawa Tohru
Nihon Univ. Graduate School Of Dentistry At Matsudo Chiba Jpn
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Hayakawa Tohru
Department Of Appilied Biology Faculty Of Textile Science Kyoto Institute Of Technology
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Hayakawa Tohru
Laboratory Of Applied Biotechnology Graduate School Of Science And Technology Niigata University
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Yamamoto Mitsuo
Ntt Electronics Corporation
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Nagai Masahiro
Department Of Comprehensive Clinical Dentistry Nihon University School Of Dentistry At Matsudo
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Hayakawa Tohru
Department Of Dental Biomaterials Research Institute Or Oral Science Nihon University School Of Dent
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Yamamoto Masafumi
Department Of Materials Science Faculty Of Engineering Chiba University
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Yamamoto M
Department Of Oral Medicine Research Institute Of Oral Science Nihon University School Of Dentistry
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Yamamoto M
Nihon Univ. School Of Dentistry At Matsudo Chiba Jpn
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Makimura Masaharu
Department Of Comprehensive Clinical Dentistry Research Institute Of Oral Science Nihon University S
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Yuda M
Yonago National Coll. Technol. Tottori
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Yamamoto Masafumi
Department Of Computer Science And Engineering Nagoya Institute Of Technology
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YAMAMOTO Masafumi
Department of Applied Chemistry and Biotechnology, Faculty of Engineering, Chiba University
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