Browsing Chemistry & Earth Sciences by Subject "TD-DFT"
Now showing items 1-7 of 7
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Ether, sulfide and sulfone derivatives of cinnamaldehyde: Insights into synthesis, structural elucidation and solvatochromism
( Elsevier , 2024 , Article)Symmetric ether, sulfide and sulfone derivatives based on Schiff base functionalized group (3a-c) were synthesized via classical condensation of 4,4′-diaminodiphenyl precursors (1a-c) and cinnamaldehyde (2) in methanol at ... -
Ether, sulfide and sulfone derivatives of cinnamaldehyde: Insights into synthesis, structural elucidation and solvatochromism
( Elsevier B.V. , 2024 , Article)Symmetric ether, sulfide and sulfone derivatives based on Schiff base functionalized group (3a-c) were synthesized via classical condensation of 4,4′-diaminodiphenyl precursors (1a-c) and cinnamaldehyde (2) in methanol at ... -
On the encapsulation of Olsalazine by ?-cyclodextrin: A DFT-based computational and spectroscopic investigations
( Elsevier B.V. , 2019 , Article)In this work, the supramolecular host-guest interaction of the prodrug Olsalazine (OLZ) and β-Cyclodextrin (β-CD) was examined experimentally and computationally. Experimentally, employing the UV–Vis spectroscopic method ... -
Physicochemical Properties of Derivatives of N,N-Dimethylamino–cyclic–chalcones: Experimental and Theoretical Study
( Wiley-Blackwell , 2016 , Article)A series of three N,N-dimethyl-amino-cyclic-chalcones chromophores of the D-π-A type (1-3) where, (Donor= N,N-dimethyl-aniline) and Acceptor= indan-1-one (1), 3,4-dihydro-2H-naphthalen-1-one (2) and 3,4,5-tetrahydro-benz ... -
Synthesis, characterization, surface analysis, optical activity and solvent effects on the electronic absorptions of Schiff base-functionalized amino thiophene derivatives: Experimental and TD-DFT investigations
( Elsevier , 2021 , Article)New derivatives of 3,3′-di-(((E)-(5-substituted-thiophen-2-yl)methylene)amino)-N-methylpropylamines (3a,b) were synthesized from the dehydration of N-methyl-diaminopropylamine and 2-thielylcarboxaldehyde derivatives; ... -
Synthesis, structural elucidation and optical activity of symmetric Schiff base-functionalized ferrocenes: Synergetic experimental and DFT insights
(2023 , Article)A number of Schiff base functionalized derivatives (3a-c) was synthesized from the conventional dehydration of ferrocenecarboxaldehyde and diamine precursors in acetonitrile as a solvent at ambient conditions. IR, UV–Vis, ... -
The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents
( NLM (Medline) , 2019 , Article)In this study, a D-A cycloalkanone (K1) has been investigated by steady state absorption and fluorescence in neat solvents and in three binary mixtures of nonpolar aprotic/polar protic, polar aprotic/polar protic, and polar ...