DFT studies of all fluorothiophenes and their cations as candidate monomers for conductive polymers

Shirani, Hossein; Jameh‐Bozorghi, Saeed; Yousefi, Ali Akbar

doi:10.1063/1.4906668

Cited by 1 publication

(1 citation statement)

References 3 publications

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“…The 3-ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one (Kol et al, 2020) was optimized both the density functional theory (DFT)/B3LYP and the density functional theory (DFT)/B3PW91 methods (Lee et al,1988;Becke, 1993) at 6-311G(d,p) level. 1 H NMR and 13 C NMR chemical shifts are calculated within GIAO approach (Ditchfield, 1974;Wolinski et al, 1990Shirani et al, 2015 which is one of the most common approaches for calculating nuclear magnetic shielding tensors (Atalay et al, 2008;Avcı & Atalay, 2009;Beytur & Avinca, 2021). In the present study, 1 H and 13 C NMR chemical shifts were calculated within GIAO approach applying B3LYP and B3PW91 methods with 6-311G(d,p) basis set.…”

Section: Methodsmentioning

confidence: 99%

Experimentical and Gaussian Calculations of 3-Ethyl-4-(2-Benzenesulfonyloxy)-Benzylideneamino-4,5-Dihydro-1H-1,2,4-Triazol-5-One

AYTEMIZ¹,

Beytur²,

Haydar³

2022

EPSTEM

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3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using the DFT/B3LYP and B3PW91 methods with the 6-311G(d,p) basis set in the ground state. The vibrational (IR) frequencies, 1H and 13C NMR chemical shift values (in gas phase and in DMSO solvent), nonlinear optical properties (NLO), HOMO−LUMO analysis and molecular electrostatic potential surfaces of 3-Ethyl-4-(2-benzenesulfonyloxy)-benzylideneamino-4,5-dihydro-1H-1,2,4-triazol-5-one have been calculated using the DFT/B3LYP and DFT/B3PW91 methods with the 6-311G(d,p) basis set. IR absorption frequencies of titled molecule were calculated by same methods. Theoretically calculated IR data are multiplied with appropriate adjustment factors. The data obtained according to DFT/B3LYP and DFT/B3PW91 are formed using theoretical infrared spectrums. The veda4f program was used in defining IR data which were calculated data. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09W. Experimental and theoretical values were inserted into the grafic according to equatation of δ exp=a+b. δ calc. The spectroscopic and structural data of titled molecule has been calculated by using 6-311G(d,p) basis set with DFT/B3LYP and DFT/B3PW9. The values obtained were compared with experimental values.

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