Intramolecular Hydrogen Bonding 2021
Jabłoński, Mirosław (editor)
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.
Keywordsintramolecular 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; 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; amino-alcohols; α-substitution; beryllium bonds; calculated infrared spectra; interacting quantum atoms; resonance-assisted hydrogen bond; Schiff bases; inelastic incoherent neutron scattering; isotopic effect; excited-state intramolecular proton transfer; photochemistry; photobiology; quantum chemistry; molecular dynamics; ultrafast processes; gas phase; crystalline phase; MP2; CCSD; AIM; SAPT; nuclear quantum effects; CPMD; n/a
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Publication date and placeBasel, Switzerland, 2021
Research & information: general