04445nam 2201057z- 450 991055766390332120231214133619.0(CKB)5400000000044867(oapen)https://directory.doabooks.org/handle/20.500.12854/77040(EXLCZ)99540000000004486720202201d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierIntramolecular Hydrogen Bonding 2021Basel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 electronic 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: generalbicsscintramolecular interactioninteraction energyhydrogen bondintramolecular hydrogen bondsdeuterium isotope effects on chemical shiftsisotope ratioshydrogen bond energiesintramolecular hydrogen bondinghigh-accuracy extrapolation methodsQTAIMnon-covalent interactionslocal vibrational modeshydrogen bond (HB)intramolecular hydrogen bond (IHB)molecular tailoring approach (MTA)fragmentation methodsbond energy estimationnoncovalent interactionsstructures and binding energiescharge-transfer interactionsspin-spin coupling constantspolymorphismisomerizationphase transitionnitro groupmatrix isolationIINSFT-IRRamanX-rayNQRDSCDFTSchiff baseN-salicylidene aniline derivativephotophysical propertiessolvatochromismHirshfeld surface analysisamino-alcoholsα-substitutionberyllium bondscalculated infrared spectrainteracting quantum atomsresonance-assisted hydrogen bondSchiff basesinelastic incoherent neutron scatteringisotopic effectexcited-state intramolecular proton transferphotochemistryphotobiologyquantum chemistrymolecular dynamicsultrafast processesgas phasecrystalline phaseMP2CCSDAIMSAPTnuclear quantum effectsCPMDResearch & information: generalJabłoński Mirosławedt1325186Jabłoński MirosławothBOOK9910557663903321Intramolecular Hydrogen Bonding 20213036660UNINA