A MO-theoretical study of the hydrogen bond in (HCOOH)2, (HCONH2)2 and (B(OH)3)2 |
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| Authors: | Shinichi Yamabe Kazuo Kitaura Kichisuke Nishimoto |
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| Institution: | (1) Department of Chemistry, Nara University of Education, 630 Takabatake-cho, Nara, Japan;(2) Department of Chemistry, Osaka City University, 558 Sumiyoshi-ku, Osaka, Japan |
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| Abstract: | The energy decomposition scheme is used with the ab initio MO of the STO-3G minimal basis to elucidate the nature of hydrogen-bondings in (HCOOH)2, (HCONH2)2 and (B(OH)3)2. The comparison of the interaction energy and its five components, together with that of the difference density map, reveals the similarity or the difference of these three systems. Each component of the global difference density represents the characteristic role of the corresponding interaction. While the effect of the exchange and charge-transfer interaction is limited to the hydrogen-bonded region, that of the polarization and the coupling terms is spread over the intramolecular bonds of each monomer. The analysis of some orbital interactions is made with respect to (HCOOH)2 and the importance of the particular charge-transfer interaction is demonstrated. |
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| Keywords: | Energy decomposition Hydrogen bond Formic acid dimer Formamide dimer Orthoboric acid dimer |
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