Matches in SemOpenAlex for { <https://semopenalex.org/work/W986217292> ?p ?o ?g. }
Showing items 1 to 80 of
80
with 100 items per page.
- W986217292 endingPage "819" @default.
- W986217292 startingPage "799" @default.
- W986217292 abstract "The geometric and spectroscopic properties of 2-hydroxy-thiobenzhydrazide and 2-hydroxy-benzhydrazide were investigated within the framework of Density Functional Theory (DFT). Special attention was devoted to the description and analysis intra- and intermolecular hydrogen bonds. The choice of the compounds was dictated by their structural similarity and the presence of two types of hydrogen bridges: O-H...S (in 2-hydroxy-thiobenzhydrazide, less common) and O-H...O (in 2-hydroxy-benzhydrazide). The latter could be classified as a low-barrier hydrogen bond (LBHB). First the DFT method was used to obtain the geometric parameters for the monomeric and dimeric forms of the compounds at various levels of theory. Then the binding energy was calculated for the dimeric forms to estimate the strength of the intermolecular hydrogen bonds. Atoms in Molecules (AIM) theory was applied to show quantitatively how the formation of the intermolecular hydrogen bonds affects the strength of the intramolecular hydrogen bonds. The electron density and its Laplacian were calculated for the bond critical points defining the H-bridges. Car-Parrinello molecular dynamics (CPMD) was then used to investigate the changes in the geometric parameters as a function of simulation time. This part of the computational study was performed in vacuo and in the solid state. The vibrational properties of the investigated hydrazides were obtained via Fourier transform of the autocorrelation functions of the dipole moment and atomic velocity. It was found that the formation of the intermolecular H-bonds does not significantly affect the strength of the intramolecular H-bonds. Therefore inductive and steric effects outside the immediate vicinity of the intramolecular bridge have minor influence on its investigated properties. The application of CPMD gave a more detailed picture of the bridged protons' dynamics. The computational results agree with available experimental data. The influence of the intermolecular hydrogen bonding network and non-bonded crystal field interactions on the vibrational features of the investigated molecules is demonstrated and discussed." @default.
- W986217292 created "2016-06-24" @default.
- W986217292 creator A5017176365 @default.
- W986217292 creator A5059871664 @default.
- W986217292 creator A5088189844 @default.
- W986217292 date "2009-01-01" @default.
- W986217292 modified "2023-10-18" @default.
- W986217292 title "The Nature of Hydrogen Bonding in Selected Hydrazide Derivatives Investigated via Static Models and Car-Parrinello Molecular Dynamics" @default.
- W986217292 cites W1597773817 @default.
- W986217292 cites W3148047650 @default.
- W986217292 cites W334816172 @default.
- W986217292 cites W589686007 @default.
- W986217292 cites W630452196 @default.
- W986217292 hasPublicationYear "2009" @default.
- W986217292 type Work @default.
- W986217292 sameAs 986217292 @default.
- W986217292 citedByCount "0" @default.
- W986217292 crossrefType "journal-article" @default.
- W986217292 hasAuthorship W986217292A5017176365 @default.
- W986217292 hasAuthorship W986217292A5059871664 @default.
- W986217292 hasAuthorship W986217292A5088189844 @default.
- W986217292 hasConcept C112887158 @default.
- W986217292 hasConcept C130188946 @default.
- W986217292 hasConcept C139286075 @default.
- W986217292 hasConcept C147597530 @default.
- W986217292 hasConcept C152365726 @default.
- W986217292 hasConcept C159467904 @default.
- W986217292 hasConcept C166950319 @default.
- W986217292 hasConcept C178790620 @default.
- W986217292 hasConcept C185592680 @default.
- W986217292 hasConcept C32909587 @default.
- W986217292 hasConcept C59593255 @default.
- W986217292 hasConcept C71240020 @default.
- W986217292 hasConcept C75079739 @default.
- W986217292 hasConcept C8010536 @default.
- W986217292 hasConceptScore W986217292C112887158 @default.
- W986217292 hasConceptScore W986217292C130188946 @default.
- W986217292 hasConceptScore W986217292C139286075 @default.
- W986217292 hasConceptScore W986217292C147597530 @default.
- W986217292 hasConceptScore W986217292C152365726 @default.
- W986217292 hasConceptScore W986217292C159467904 @default.
- W986217292 hasConceptScore W986217292C166950319 @default.
- W986217292 hasConceptScore W986217292C178790620 @default.
- W986217292 hasConceptScore W986217292C185592680 @default.
- W986217292 hasConceptScore W986217292C32909587 @default.
- W986217292 hasConceptScore W986217292C59593255 @default.
- W986217292 hasConceptScore W986217292C71240020 @default.
- W986217292 hasConceptScore W986217292C75079739 @default.
- W986217292 hasConceptScore W986217292C8010536 @default.
- W986217292 hasIssue "5" @default.
- W986217292 hasLocation W9862172921 @default.
- W986217292 hasOpenAccess W986217292 @default.
- W986217292 hasPrimaryLocation W9862172921 @default.
- W986217292 hasRelatedWork W1491526506 @default.
- W986217292 hasRelatedWork W1522605310 @default.
- W986217292 hasRelatedWork W1967341489 @default.
- W986217292 hasRelatedWork W1967566108 @default.
- W986217292 hasRelatedWork W2013163758 @default.
- W986217292 hasRelatedWork W2021173391 @default.
- W986217292 hasRelatedWork W2028553011 @default.
- W986217292 hasRelatedWork W2035081289 @default.
- W986217292 hasRelatedWork W2035429587 @default.
- W986217292 hasRelatedWork W2040053674 @default.
- W986217292 hasRelatedWork W2312414112 @default.
- W986217292 hasRelatedWork W2322424946 @default.
- W986217292 hasRelatedWork W3145169352 @default.
- W986217292 hasRelatedWork W3151634313 @default.
- W986217292 hasRelatedWork W3160699720 @default.
- W986217292 hasRelatedWork W3170980893 @default.
- W986217292 hasRelatedWork W3184627018 @default.
- W986217292 hasRelatedWork W3185382476 @default.
- W986217292 hasRelatedWork W3194397678 @default.
- W986217292 hasRelatedWork W3199447993 @default.
- W986217292 hasVolume "83" @default.
- W986217292 isParatext "false" @default.
- W986217292 isRetracted "false" @default.
- W986217292 magId "986217292" @default.
- W986217292 workType "article" @default.