04552nam 2201057z- 450 991055711720332120231214133558.0(CKB)5400000000040874(oapen)https://directory.doabooks.org/handle/20.500.12854/68533(EXLCZ)99540000000004087420202105d2021 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierGulliver in the Country of LilliputAn Interplay of Noncovalent InteractionsBasel, SwitzerlandMDPI - Multidisciplinary Digital Publishing Institute20211 electronic resource (216 p.)3-0365-0430-3 3-0365-0431-1 Noncovalent interactions are the bridge between ideal gas abstraction and the real world. For a long time, they were covered by two terms: van der Waals interactions and hydrogen bonding. Both experimental and quantum chemical studies have contributed to our understanding of the nature of these interactions. In the last decade, great progress has been made in identifying, quantifying, and visualizing noncovalent interactions. New types of interactions have been classified—their energetic and spatial properties have been tabulated. In the past, most studies were limited to analyzing the single strongest interaction in the molecular system under consideration, which is responsible for the most important structural properties of the system. Despite this limitation, such an approach often results in satisfactory approximations of experimental data. However, this requires knowledge of the structure of the molecular system and the absence of other competing interactions. The current challenge is to go beyond this limitation. This Special Issue collects ideas on how to study the interplay of noncovalent interactions in complex molecular systems including the effects of cooperation and anti-cooperation, solvation, reaction field, steric hindrance, intermolecular dynamics, and other weak but numerous impacts on molecular conformation, chemical reactivity, and condensed matter structure.Gulliver in the Country of Lilliput Research & information: generalbicsscsolvent effecthydrogen bondNMRcondensed matterpolarizable continuum modelreaction fieldexternal electric fieldproton transferhalogen bondphosphine oxide31P NMR spectroscopyIR spectroscopynon-covalent interactionsspectral correlationsReaction mechanismfirst-principle calculationBader charge analysisactivation energytransition state structureconventional and non-conventional H-bondsempirical Grimme correctionslattice energy of organic saltscomputation of low-frequency Raman spectraconfinementsolid-state NMRmolecular dynamicsinterfaces and surfacessubstituent effectaromaticityadenineLewis acid-Lewis base interactionstetrel bondpnicogen bondtriel bondelectron charge shiftsproton dynamicscarboxyl groupCPMDDFTIINSIRRamancrystal engineeringhalogen bondingazo dyesQTAIMdispersionketone-alcohol complexesdensity functional theoryhydrogen bondsmolecular recognitionvibrational spectroscopygas phasebenchmarkpinacolonedeuterationheavy drugshistamine receptorhydrogen bondingreceptor activationResearch & information: generalShenderovich Ilyaedt1321486Shenderovich IlyaothBOOK9910557117203321Gulliver in the Country of Lilliput3034578UNINA