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• W1969257145 abstract "Abstract The effect of the methyl group on the cooperativity between three types of hydrogen bond (OH···O, CH···O, and OH···π) in cyclic complex involving an acetylene and two waters has been studied on the basis of high‐level ab initio calculations. The total interaction energy of three hydrogen bonds increases as the number of methyl group in the complex increases. The binding distances of OH···π and OH···O hydrogen bonds shorten, while that of CH···O hydrogen bond elongates with increasing methyl group. This indicates that addition of methyl group leads to enhancement of OH···π and OH···O hydrogen bonds, and weakening of CH···O hydrogen bond, as also shown in frequency shift, chemical shifts, charge populations, and stabilization energies of orbital interactions. Although the presence of methyl group has a complicated effect on different type of hydrogen bond, the cooperativity of three hydrogen bonds increases in general with the addition of methyl group. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008" @default.
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• W1969257145 date "2007-10-02" @default.
• W1969257145 modified "2023-10-16" @default.
• W1969257145 title "The effect of methyl group on the cooperativity between three types of hydrogen bond: OH···O, CH···O, and OH···π" @default.
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• W1969257145 doi "https://doi.org/10.1002/qua.21531" @default.
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