Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds

Poul Erik Hansen, Aneta Jezierska, Jarosław Jan Panek, Jens Spanget-Larsen

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Resumé

This chapter deals with strong intramolecular hydrogen bonds. Strong intramolecular hydrogen bonds are complicated to describe on the basis of quantum chemistry methods. They are short and easily modified by external factors, e.g. the substituent effects in the parent molecule, or solvent effects. Calculation of energies is clearly very important in assessing the intramolecular hydrogen bond. Several schemes have been suggested. One way is to calculate the energy difference between the hydrogen‐bonded and the open form, also called "closed and open", and use this as a theoretical measure of the hydrogen bond energy. Historically, infrared spectroscopy has been the most important spectroscopic method in the study of hydrogen bonding, and the possibility to predict the vibrational transitions of hydrogen‐bonded systems by theoretical calculations has been of great interest for decades. Principal component analysis has been used to analyse deuterium 13C isotope effects and 13C nuclear magnetic resonance chemical shifts in Schiff bases.
OriginalsprogEngelsk
TitelMolecular Spectroscopy: A Quantum Chemistry Approach
RedaktørerYukihiro Ozaki, Marek Janusz Wójcik, Jürgen Popp
Antal sider37
Vol/bind1
Udgivelses stedWeinheim, Germany
ForlagWiley-VCH
Publikationsdato15 jul. 2019
Udgave1
Sider215-251
Kapitel8
ISBN (Trykt)9783527344611
ISBN (Elektronisk)9783527814596
DOI
StatusUdgivet - 15 jul. 2019

Emneord

    Citer dette

    Hansen, P. E., Jezierska, A., Panek, J. J., & Spanget-Larsen, J. (2019). Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds. I Y. Ozaki, M. J. Wójcik, & J. Popp (red.), Molecular Spectroscopy: A Quantum Chemistry Approach (1 udg., Bind 1, s. 215-251). Weinheim, Germany: Wiley-VCH. https://doi.org/10.1002/9783527814596.ch8
    Hansen, Poul Erik ; Jezierska, Aneta ; Panek, Jarosław Jan ; Spanget-Larsen, Jens. / Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds. Molecular Spectroscopy: A Quantum Chemistry Approach. red. / Yukihiro Ozaki ; Marek Janusz Wójcik ; Jürgen Popp. Bind 1 1. udg. Weinheim, Germany : Wiley-VCH, 2019. s. 215-251
    @inbook{86771d4a88664eda96cb23376f075a06,
    title = "Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds",
    abstract = "This chapter deals with strong intramolecular hydrogen bonds. Strong intramolecular hydrogen bonds are complicated to describe on the basis of quantum chemistry methods. They are short and easily modified by external factors, e.g. the substituent effects in the parent molecule, or solvent effects. Calculation of energies is clearly very important in assessing the intramolecular hydrogen bond. Several schemes have been suggested. One way is to calculate the energy difference between the hydrogen‐bonded and the open form, also called {"}closed and open{"}, and use this as a theoretical measure of the hydrogen bond energy. Historically, infrared spectroscopy has been the most important spectroscopic method in the study of hydrogen bonding, and the possibility to predict the vibrational transitions of hydrogen‐bonded systems by theoretical calculations has been of great interest for decades. Principal component analysis has been used to analyse deuterium 13C isotope effects and 13C nuclear magnetic resonance chemical shifts in Schiff bases.",
    keywords = "Hydrogen bond energy, Infrared spectroscopy, Intramolecular hydrogen bonds, Nuclear magnetic resonance, Principal component analysis, Solvent effects, Vibrational transitions",
    author = "Hansen, {Poul Erik} and Aneta Jezierska and Panek, {Jarosław Jan} and Jens Spanget-Larsen",
    note = "Published Online: 03 May 2019 Published Print: 15 July 2019",
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    doi = "10.1002/9783527814596.ch8",
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    Hansen, PE, Jezierska, A, Panek, JJ & Spanget-Larsen, J 2019, Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds. i Y Ozaki, MJ Wójcik & J Popp (red), Molecular Spectroscopy: A Quantum Chemistry Approach. 1 udg, bind 1, Wiley-VCH, Weinheim, Germany, s. 215-251. https://doi.org/10.1002/9783527814596.ch8

    Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds. / Hansen, Poul Erik; Jezierska, Aneta; Panek, Jarosław Jan; Spanget-Larsen, Jens.

    Molecular Spectroscopy: A Quantum Chemistry Approach. red. / Yukihiro Ozaki; Marek Janusz Wójcik; Jürgen Popp. Bind 1 1. udg. Weinheim, Germany : Wiley-VCH, 2019. s. 215-251.

    Publikation: Bidrag til bog/antologi/rapportBidrag til bog/antologiForskningpeer review

    TY - CHAP

    T1 - Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds

    AU - Hansen, Poul Erik

    AU - Jezierska, Aneta

    AU - Panek, Jarosław Jan

    AU - Spanget-Larsen, Jens

    N1 - Published Online: 03 May 2019 Published Print: 15 July 2019

    PY - 2019/7/15

    Y1 - 2019/7/15

    N2 - This chapter deals with strong intramolecular hydrogen bonds. Strong intramolecular hydrogen bonds are complicated to describe on the basis of quantum chemistry methods. They are short and easily modified by external factors, e.g. the substituent effects in the parent molecule, or solvent effects. Calculation of energies is clearly very important in assessing the intramolecular hydrogen bond. Several schemes have been suggested. One way is to calculate the energy difference between the hydrogen‐bonded and the open form, also called "closed and open", and use this as a theoretical measure of the hydrogen bond energy. Historically, infrared spectroscopy has been the most important spectroscopic method in the study of hydrogen bonding, and the possibility to predict the vibrational transitions of hydrogen‐bonded systems by theoretical calculations has been of great interest for decades. Principal component analysis has been used to analyse deuterium 13C isotope effects and 13C nuclear magnetic resonance chemical shifts in Schiff bases.

    AB - This chapter deals with strong intramolecular hydrogen bonds. Strong intramolecular hydrogen bonds are complicated to describe on the basis of quantum chemistry methods. They are short and easily modified by external factors, e.g. the substituent effects in the parent molecule, or solvent effects. Calculation of energies is clearly very important in assessing the intramolecular hydrogen bond. Several schemes have been suggested. One way is to calculate the energy difference between the hydrogen‐bonded and the open form, also called "closed and open", and use this as a theoretical measure of the hydrogen bond energy. Historically, infrared spectroscopy has been the most important spectroscopic method in the study of hydrogen bonding, and the possibility to predict the vibrational transitions of hydrogen‐bonded systems by theoretical calculations has been of great interest for decades. Principal component analysis has been used to analyse deuterium 13C isotope effects and 13C nuclear magnetic resonance chemical shifts in Schiff bases.

    KW - Hydrogen bond energy

    KW - Infrared spectroscopy

    KW - Intramolecular hydrogen bonds

    KW - Nuclear magnetic resonance

    KW - Principal component analysis

    KW - Solvent effects

    KW - Vibrational transitions

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    BT - Molecular Spectroscopy: A Quantum Chemistry Approach

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    A2 - Wójcik, Marek Janusz

    A2 - Popp, Jürgen

    PB - Wiley-VCH

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    ER -

    Hansen PE, Jezierska A, Panek JJ, Spanget-Larsen J. Theoretical Calculations Are a Strong Tool in the Investigation of Strong Intramolecular Hydrogen Bonds. I Ozaki Y, Wójcik MJ, Popp J, red., Molecular Spectroscopy: A Quantum Chemistry Approach. 1 udg. Bind 1. Weinheim, Germany: Wiley-VCH. 2019. s. 215-251 https://doi.org/10.1002/9783527814596.ch8