Intramolecular Hydrogen Bonding 2021

Edited by
December 2021
246 pages
  • ISBN978-3-0365-2518-1 (Hardback)
  • ISBN978-3-0365-2519-8 (PDF)

This book is a reprint of the Special Issue Intramolecular Hydrogen Bonding 2021 that was published in

Chemistry & Materials Science
Medicine & Pharmacology

This book describes the results of both theoretical and experimental research on many topical issues in intramolecular hydrogen bonding. Its great advantage is that the presented research results have been obtained using many different techniques. Therefore, it is an excellent review of these methods, while showing their applicability to the current scientific issues regarding intramolecular hydrogen bonds. The experimental techniques used include X-ray diffraction, infrared and Raman spectroscopy (IR), nuclear magnetic resonance spectroscopy (NMR), nuclear quadrupole resonance spectroscopy (NQR), incoherent inelastic neutron scattering (IINS), and differential scanning calorimetry (DSC). The solvatochromic and luminescent studies are also described. On the other hand, theoretical research is based on ab initio calculations and the Car–Parrinello Molecular Dynamics (CPMD). In the latter case, a description of nuclear quantum effects (NQE) is also possible. This book also demonstrates the use of theoretical methods such as Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Natural Bond Orbital (NBO), Non-Covalent Interactions (NCI) index, Molecular Tailoring Approach (MTA), and many others.

  • Hardback
© 2022 by the authors; CC BY-NC-ND license
intramolecular interaction; interaction energy; hydrogen bond; intramolecular hydrogen bonds; deuterium isotope effects on chemical shifts; isotope ratios; hydrogen bond energies; intramolecular hydrogen bonding; high-accuracy extrapolation methods; QTAIM; non-covalent interactions; local vibrational modes; hydrogen bond (HB); intramolecular hydrogen bond (IHB); molecular tailoring approach (MTA); fragmentation methods; bond energy estimation; noncovalent interactions; intramolecular hydrogen bonds; structures and binding energies; charge-transfer interactions; spin–spin coupling constants; polymorphism; isomerization; phase transition; nitro group; matrix isolation; IINS; FT-IR; Raman; X-ray; NQR; DSC; DFT; Schiff base; N-salicylidene aniline derivative; photophysical properties; solvatochromism; Hirshfeld surface analysis; DFT; intramolecular hydrogen bonds; amino-alcohols; α-substitution; beryllium bonds; calculated infrared spectra; hydrogen bond; interacting quantum atoms; resonance-assisted hydrogen bond; Schiff bases; inelastic incoherent neutron scattering; hydrogen bond; isotopic effect; excited-state intramolecular proton transfer; photochemistry; photobiology; quantum chemistry; molecular dynamics; ultrafast processes; intramolecular hydrogen bonds; gas phase; crystalline phase; DFT; MP2; CCSD; AIM; SAPT; nuclear quantum effects; CPMD; n/a