Matches in SemOpenAlex for { <https://semopenalex.org/work/W4366482875> ?p ?o ?g. }
- W4366482875 endingPage "19" @default.
- W4366482875 startingPage "1" @default.
- W4366482875 abstract "The present work focuses on the structural properties, spectroscopic signatures, intermolecular hydrogen bonding interactions, chemical and biological activity of nicotinamide (NIC) based on its monomeric and trimeric models using density functional theory and vibrational spectroscopy. FT-IR and FT-Raman spectra were obtained using the double-side forward-backward acquisition mode under vacuum. UV-Vis absorption spectra were recorded in methanol and compared with the calculated values. Geometry optimization and vibrational wavenumbers were obtained with the aid of Gaussian 09 program packages. The structural analysis of NIC revealed that the trimeric model was in better agreement with the experimental values than the monomer due to the incorporation of nearest hydrogen bond interactions. Spectroscopic results showed that NH2 and C = O groups of NIC were involved in intermolecular interactions in the trimeric model. The natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses determined the presence, strength as well as nature of the hydrogen bonds were partially covalent. The lesser value of the HOMO-LUMO energy gap for the trimeric model indicated higher reactivity than monomer. Moreover, chemical reactivity was calculated using molecular electrostatic potential surface (MESP) and reactivity descriptors. The docking studies for NIC with several targets explored its biological activity." @default.
- W4366482875 created "2023-04-22" @default.
- W4366482875 creator A5019110640 @default.
- W4366482875 creator A5024498907 @default.
- W4366482875 creator A5039608238 @default.
- W4366482875 creator A5041288830 @default.
- W4366482875 creator A5087888100 @default.
- W4366482875 date "2023-04-20" @default.
- W4366482875 modified "2023-09-25" @default.
- W4366482875 title "Molecular Structure, Hydrogen Bonding Interactions and Docking Simulations of Nicotinamide (Monomeric and Trimeric Models) by Using Spectroscopy and Theoretical Approach" @default.
- W4366482875 cites W1550061415 @default.
- W4366482875 cites W1594281275 @default.
- W4366482875 cites W1653739410 @default.
- W4366482875 cites W1964097244 @default.
- W4366482875 cites W1967395510 @default.
- W4366482875 cites W1969169061 @default.
- W4366482875 cites W1973383114 @default.
- W4366482875 cites W1976269751 @default.
- W4366482875 cites W1981111904 @default.
- W4366482875 cites W1991086790 @default.
- W4366482875 cites W1991442683 @default.
- W4366482875 cites W1993432683 @default.
- W4366482875 cites W1995535227 @default.
- W4366482875 cites W1999281707 @default.
- W4366482875 cites W2001580358 @default.
- W4366482875 cites W2007276893 @default.
- W4366482875 cites W2014801035 @default.
- W4366482875 cites W2017766169 @default.
- W4366482875 cites W2023271753 @default.
- W4366482875 cites W2024663109 @default.
- W4366482875 cites W2024969188 @default.
- W4366482875 cites W2026498919 @default.
- W4366482875 cites W2029867653 @default.
- W4366482875 cites W2037636839 @default.
- W4366482875 cites W2041595754 @default.
- W4366482875 cites W2051719500 @default.
- W4366482875 cites W2054320443 @default.
- W4366482875 cites W2054808287 @default.
- W4366482875 cites W2057815662 @default.
- W4366482875 cites W2058398316 @default.
- W4366482875 cites W2065177277 @default.
- W4366482875 cites W2091692227 @default.
- W4366482875 cites W2094498700 @default.
- W4366482875 cites W2095474273 @default.
- W4366482875 cites W2101958915 @default.
- W4366482875 cites W2105668062 @default.
- W4366482875 cites W2111184587 @default.
- W4366482875 cites W2146266654 @default.
- W4366482875 cites W2153095586 @default.
- W4366482875 cites W2164408474 @default.
- W4366482875 cites W2164994063 @default.
- W4366482875 cites W2168938595 @default.
- W4366482875 cites W2169655552 @default.
- W4366482875 cites W2268479893 @default.
- W4366482875 cites W2318953880 @default.
- W4366482875 cites W2320190638 @default.
- W4366482875 cites W2346856553 @default.
- W4366482875 cites W2415036177 @default.
- W4366482875 cites W2553315459 @default.
- W4366482875 cites W2583721539 @default.
- W4366482875 cites W2738851181 @default.
- W4366482875 cites W2750400872 @default.
- W4366482875 cites W2761523189 @default.
- W4366482875 cites W2800669245 @default.
- W4366482875 cites W2804811241 @default.
- W4366482875 cites W2891092211 @default.
- W4366482875 cites W2894252378 @default.
- W4366482875 cites W2916580457 @default.
- W4366482875 cites W2949044136 @default.
- W4366482875 cites W2954535546 @default.
- W4366482875 cites W2959832099 @default.
- W4366482875 cites W2995998871 @default.
- W4366482875 cites W3011380189 @default.
- W4366482875 cites W3016793717 @default.
- W4366482875 cites W3048989216 @default.
- W4366482875 cites W3124186543 @default.
- W4366482875 cites W3127922419 @default.
- W4366482875 cites W3164052477 @default.
- W4366482875 cites W3183301893 @default.
- W4366482875 cites W3195935676 @default.
- W4366482875 cites W4231649355 @default.
- W4366482875 cites W4231932059 @default.
- W4366482875 cites W4296824339 @default.
- W4366482875 cites W4312406940 @default.
- W4366482875 doi "https://doi.org/10.1080/10406638.2023.2200954" @default.
- W4366482875 hasPublicationYear "2023" @default.
- W4366482875 type Work @default.
- W4366482875 citedByCount "0" @default.
- W4366482875 crossrefType "journal-article" @default.
- W4366482875 hasAuthorship W4366482875A5019110640 @default.
- W4366482875 hasAuthorship W4366482875A5024498907 @default.
- W4366482875 hasAuthorship W4366482875A5039608238 @default.
- W4366482875 hasAuthorship W4366482875A5041288830 @default.
- W4366482875 hasAuthorship W4366482875A5087888100 @default.
- W4366482875 hasConcept C112887158 @default.
- W4366482875 hasConcept C121332964 @default.
- W4366482875 hasConcept C130188946 @default.
- W4366482875 hasConcept C14158195 @default.