Facile Synthesis and Dft - Tddft Studies of Charge Transfer Complexes in Vitro [Hbt] and [Fbt] 4,5,6,7 Tetrahydrobenzo [B]Thiophene-3-Carbonitrile with Nitrobenzene as Π Acceptors DOI

S. Abdel Aal,

E.H. El‐Mossalamy,

Bahaa Elgendy

et al.

Published: Jan. 1, 2023

Facile Synthesized of Charge transfer complexes [HBT] and [FBT],4,5,6,7tetrahydrobenzo [b]thiophene-3-carbonitrile with picric acid, 2,4 dinitrophenol were characterized by FTIR, 1H NMR, UV elemental analysis. The geometries, bonding characteristics, frontier orbital, energy gaps, the natural bond orbital (NBO) analysis, thermochemical properties, dipole moment, hyperpolarizabilities, projected density states (PDOS) plots non-linear optics (NLO) simulated absorption spectra (IR UV–visible spectra) CT have been examined means functional theory (DFT) time-dependent DFT (TDDFT).

Language: Английский

Mechanistic insights into the aggregation-induced emission of halogenated Schiff base fluorescent probes DOI

Aadil A. Ahangar,

Asif A. Malik,

Ishtiyaq Ahmad

et al.

Dyes and Pigments, Journal Year: 2023, Volume and Issue: 220, P. 111742 - 111742

Published: Oct. 4, 2023

Language: Английский

Citations

8
Structural tailoring and computational studies of benzothiophene-based charge transfer complexes DOI

E.H. El‐Mossalamy,

Bahaa Elgendy, Nouf F. Al‐Harby

et al.

Journal of Chemical Sciences, Journal Year: 2024, Volume and Issue: 136(4)

Published: Dec. 5, 2024

Language: Английский

Citations

0
Facile Synthesis and Dft - Tddft Studies of Charge Transfer Complexes in Vitro [Hbt] and [Fbt] 4,5,6,7 Tetrahydrobenzo [B]Thiophene-3-Carbonitrile with Nitrobenzene as Π Acceptors DOI

S. Abdel Aal,

E.H. El‐Mossalamy,

Bahaa Elgendy

et al.

Published: Jan. 1, 2023

Facile Synthesized of Charge transfer complexes [HBT] and [FBT],4,5,6,7tetrahydrobenzo [b]thiophene-3-carbonitrile with picric acid, 2,4 dinitrophenol were characterized by FTIR, 1H NMR, UV elemental analysis. The geometries, bonding characteristics, frontier orbital, energy gaps, the natural bond orbital (NBO) analysis, thermochemical properties, dipole moment, hyperpolarizabilities, projected density states (PDOS) plots non-linear optics (NLO) simulated absorption spectra (IR UV–visible spectra) CT have been examined means functional theory (DFT) time-dependent DFT (TDDFT).

Language: Английский

Citations

0