Matches in SemOpenAlex for { <https://semopenalex.org/work/W2756392668> ?p ?o ?g. }
Showing items 1 to 68 of
68
with 100 items per page.
- W2756392668 abstract "In this work, The structural characteristics and vibrational spectroscopic analysis were carried out by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G (d, p) and 6-311++G (d, p) basis sets in order to investigate the fundamental modes of vibrational analysis and electronic properties of phenyl substituted compound N-((1-(phenylsulfonyl)-1H-indol-3-yl)methyl)acetamide. Density Functional Theory (DFT) method, using B3LYP functional, with 6-31G (d, p) and 6-311++G (d, p) basis sets, which in turn creates a platform to study the structure of the chosen compound. The experimentally obtained FTIR and FT Raman spectrum supports the results of theoretically observed ones. Detailed interpretations of the experimental spectra of the molecule along with the theoretical ones are reported based on Potential Energy Distribution (PED).The total dipole moment, static total and anisotropy of polarisability and static first hyperpolarisability values were calculated. The FMOs, molecular electrostatic potential, global reactivity descriptors were also calculated and discussed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The intramolecular contacts are interpreted using Natural Bond Orbital (NBO) analysis to ascertain the charge distribution. The thermodynamic properties at different temperatures were calculated revealing the correlations between standard heat capacities, entropy and enthalpy changes with temperatures." @default.
- W2756392668 created "2017-09-25" @default.
- W2756392668 creator A5026763143 @default.
- W2756392668 creator A5038792108 @default.
- W2756392668 creator A5060475932 @default.
- W2756392668 creator A5061346255 @default.
- W2756392668 date "2017-01-01" @default.
- W2756392668 modified "2023-09-26" @default.
- W2756392668 title "Experimental and Theoretical Spectroscopic Analysis on N-((1-(phenylsulfonyl)- 1H-indol-3-Yl)methyl)acetamide" @default.
- W2756392668 doi "https://doi.org/10.4172/2153-2435.s8-002" @default.
- W2756392668 hasPublicationYear "2017" @default.
- W2756392668 type Work @default.
- W2756392668 sameAs 2756392668 @default.
- W2756392668 citedByCount "0" @default.
- W2756392668 crossrefType "journal-article" @default.
- W2756392668 hasAuthorship W2756392668A5026763143 @default.
- W2756392668 hasAuthorship W2756392668A5038792108 @default.
- W2756392668 hasAuthorship W2756392668A5060475932 @default.
- W2756392668 hasAuthorship W2756392668A5061346255 @default.
- W2756392668 hasConcept C130188946 @default.
- W2756392668 hasConcept C139358910 @default.
- W2756392668 hasConcept C147597530 @default.
- W2756392668 hasConcept C147789679 @default.
- W2756392668 hasConcept C152365726 @default.
- W2756392668 hasConcept C178790620 @default.
- W2756392668 hasConcept C185592680 @default.
- W2756392668 hasConcept C2776730177 @default.
- W2756392668 hasConcept C32909587 @default.
- W2756392668 hasConcept C71240020 @default.
- W2756392668 hasConcept C75079739 @default.
- W2756392668 hasConceptScore W2756392668C130188946 @default.
- W2756392668 hasConceptScore W2756392668C139358910 @default.
- W2756392668 hasConceptScore W2756392668C147597530 @default.
- W2756392668 hasConceptScore W2756392668C147789679 @default.
- W2756392668 hasConceptScore W2756392668C152365726 @default.
- W2756392668 hasConceptScore W2756392668C178790620 @default.
- W2756392668 hasConceptScore W2756392668C185592680 @default.
- W2756392668 hasConceptScore W2756392668C2776730177 @default.
- W2756392668 hasConceptScore W2756392668C32909587 @default.
- W2756392668 hasConceptScore W2756392668C71240020 @default.
- W2756392668 hasConceptScore W2756392668C75079739 @default.
- W2756392668 hasLocation W27563926681 @default.
- W2756392668 hasOpenAccess W2756392668 @default.
- W2756392668 hasPrimaryLocation W27563926681 @default.
- W2756392668 hasRelatedWork W1993891418 @default.
- W2756392668 hasRelatedWork W2010213158 @default.
- W2756392668 hasRelatedWork W2014257760 @default.
- W2756392668 hasRelatedWork W2040495348 @default.
- W2756392668 hasRelatedWork W2067779498 @default.
- W2756392668 hasRelatedWork W2184848282 @default.
- W2756392668 hasRelatedWork W2187256440 @default.
- W2756392668 hasRelatedWork W2465770727 @default.
- W2756392668 hasRelatedWork W2486917225 @default.
- W2756392668 hasRelatedWork W2581879250 @default.
- W2756392668 hasRelatedWork W2589913937 @default.
- W2756392668 hasRelatedWork W2595373100 @default.
- W2756392668 hasRelatedWork W2742929255 @default.
- W2756392668 hasRelatedWork W2745816237 @default.
- W2756392668 hasRelatedWork W2768245790 @default.
- W2756392668 hasRelatedWork W2787686016 @default.
- W2756392668 hasRelatedWork W2820385736 @default.
- W2756392668 hasRelatedWork W2905015004 @default.
- W2756392668 hasRelatedWork W2907270054 @default.
- W2756392668 hasRelatedWork W2573525753 @default.
- W2756392668 isParatext "false" @default.
- W2756392668 isRetracted "false" @default.
- W2756392668 magId "2756392668" @default.
- W2756392668 workType "article" @default.