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    188宝金博页面版: Hydrogen Bonds and Specific Intermolecular Interactions of Nitrogenated and Bio-organic Compounds and the Methodology of their I

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    内容提示： Chapter 1Hydrogen Bonds and Specif i c IntermolecularInteractions of Nitrogenated and Bio-organicCompounds and the Methodology of theirInvestigation1.1 Some of the Problems of Hydrogen BondsThe hydrogen bond is caused by an additional interaction between a covalentlybonded hydrogen atom and a more electronegative atom of the same group or anyother molecule. Thus, the purely covalent bond leads to a situation of equal sharingof electrons by the interacting hydrogen atoms in an Н 2 molecule; only in this ca...

    文档格式：PDF | 页数：19 | 浏览次数：17 | 上传日期：2018-04-04 18:35:23 | 文档星级：
    Chapter 1Hydrogen Bonds and Specif i c IntermolecularInteractions of Nitrogenated and Bio-organicCompounds and the Methodology of theirInvestigation1.1 Some of the Problems of Hydrogen BondsThe hydrogen bond is caused by an additional interaction between a covalentlybonded hydrogen atom and a more electronegative atom of the same group or anyother molecule. Thus, the purely covalent bond leads to a situation of equal sharingof electrons by the interacting hydrogen atoms in an Н 2 molecule; only in this casethe degree of socialization is 50 % [1]. Preferential shifting of the electron densityto the atom of the element interacting with the hydrogen atom, i.e. polarization,provides the molecule with an ionic component. Acting in the covalent bond, theelectric forces of the nuclear electron interaction and the magnetic forces, togetherwith electrostatic forces of atoms attractingwith opposite charges, correlate withinteratomic distances of atoms in the molecule (in the X–H bond distance), and thisis observed in the fundamental X–H stretching vibration frequencies [2]. A practi-cally similar def i nition of the hydrogen bond is given in Pauling’s monograph titled“The Nature of the Chemical Bond” [3].The use of various quantum-chemical approaches in the research of H-bondedcomplexes in the paper by Scheiner [4] has reached the area of research, entailingthe structure, energetics, spectral, and electronics properties. Development ofcomputers and equipment for experiment created opportunities for thoroughresearch; Bader’s theory of atoms in molecules [5] was developed by expandinginformation and providing a deeper understanding of H-bonded interactions. Thehydrogen bonds formed with an electronegative atom of O, N, or F,O-H•••O, N-H•••N, F-H•••F, O-H•••N, O-H•••F, N-H•••O, N-H•••F, F-H•••O and F-H•••N are classif i ed by the values of the energetic parameters. The most stable hydrogenbonds are def i ned by the energy interval of 83–167 kJ mol ?1 [4, 6–8], the moder-ately stable ones by energy values of 16.7–62.7 kJ mol ?1 , and weak bonds by5–20 kJ mol ?1 [7, 9–11]. Taking into account this classif i cation, however, it shouldA.K. Baev, Specif i c Intermolecular Interactions of Nitrogenated and BioorganicCompounds, DOI 10.1007/978-3-642-37472-2_1,© Springer-Verlag Berlin Heidelberg 20141

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