04480nam 2201081z- 450 991055766390332120220111(CKB)5400000000044867(oapen)https://directory.doabooks.org/handle/20.500.12854/77040(oapen)doab77040(EXLCZ)99540000000004486720202201d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierIntramolecular Hydrogen Bonding 2021Basel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 online resource (246 p.)3-0365-2518-1 3-0365-2519-X 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.Research & information: generalbicsscAIMamino-alcoholsberyllium bondsbond energy estimationcalculated infrared spectraCCSDcharge-transfer interactionsCPMDcrystalline phasedeuterium isotope effects on chemical shiftsDFTDSCexcited-state intramolecular proton transferfragmentation methodsFT-IRgas phasehigh-accuracy extrapolation methodsHirshfeld surface analysishydrogen bondhydrogen bond (HB)hydrogen bond energiesIINSinelastic incoherent neutron scatteringinteracting quantum atomsinteraction energyintramolecular hydrogen bond (IHB)intramolecular hydrogen bondingintramolecular hydrogen bondsintramolecular interactionisomerizationisotope ratiosisotopic effectlocal vibrational modesmatrix isolationmolecular dynamicsmolecular tailoring approach (MTA)MP2N-salicylidene aniline derivativen/anitro groupnon-covalent interactionsnoncovalent interactionsNQRnuclear quantum effectsphase transitionphotobiologyphotochemistryphotophysical propertiespolymorphismQTAIMquantum chemistryRamanresonance-assisted hydrogen bondSAPTSchiff baseSchiff basessolvatochromismspin-spin coupling constantsstructures and binding energiesultrafast processesX-rayα-substitutionResearch & information: generalJabłoński Mirosławedt1325186Jabłoński MirosławothBOOK9910557663903321Intramolecular Hydrogen Bonding 20213036660UNINA