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A first-principles study of aryloxyanthraquinone-based optical molecular switch
Abstract We study the transport properties of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy) benzaldehyde molecular optical switch by the first-principles calculations. Our molecule can reversiblyExpand
Conventional and Unconventional Intramolecular Hydrogen Bonding in some Beta-diketones
This study presents our view of unconventional and conventional intramolecular hydrogen bonds (HBs) for some beta-diketones theoretically and experimentally. According to our results, the groups suchExpand
Electronic transport behavior of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach
Abstract We studied the electronic transportation properties of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives, as optical molecular switches, by using the nonequilibrium Green’s functionExpand
Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study
ABSTRACT By non-equilibrium Green's function joined with first-principles density functional theory, the transport behaviour of 4-phenylamino-3-penten-2-one, APO-NPh molecular wire in terms of itsExpand
Tautomerism, molecular structure, intramolecular hydrogen bond, and enol-enol equilibrium of para halo substituted 4,4,4-trifluoro-1-phenyl-1,3-butanedione; Experimental and theoretical studies
Abstract Para halo, X = F, Cl, and Br, substitution effect on tautomerism, keto-enol content, molecular structure, intramolecular hydrogen bonding, and enol-enol equilibrium constants ofExpand
Synthesis, structure, tautomerism, intramolecular hydrogen bond, and vibrational assignment of 3-nitroso-2,4-pentanedione: A theoretical and experimental approach
Abstract The synthesis and molecular structure of 3-nitroso-2,4-pentanedione, entitled to oxime-acetylacetone (oxime-AA), was studied utilizing Density Functional Theory (DFT) calculations and theExpand
Conformation, molecular structure, and vibrational assignment of bis(3,5-heptanedionato)copper(II)
Abstract Density functional theory (DFT) and Atoms-in-Molecules (AIM) analyses as well as Fourier transform Infrared, Raman, and UV spectra have been used to investigate the structure and vibrationalExpand
Validation of potential energy distribution by VEDA in vibrational assignment some of β-diketones; comparison of theoretical predictions and experimental vibration shifts upon deutration.
According to this study, the PED contributions, Gauss View animation and observed shifts show similar results for most of the bands which are not coupled with the OH and/or CHα bending, such as asymmetric and symmetric CH3 stretching and in-plane deformations, CH3 rocking vibrations and 8a, 19b, 9a, 15, 18a, and 12 motions of the phenyl ring. Expand
Correlation Between Parameters Related to Intramolecular Hydrogen Bond Strength and Hammett Constant in Para Substituted Benzoylacetone: A Theoretical and Experimental Study
Conformational stability, equilibrium constant between two stable cis-enol forms, and intramolecular hydrogen bonding (IHB) of benzoylacetone (BA) and p-substituted benzoylacetone (X-BA), where X=NOExpand