Experimental and theoretical study on the structure and optical properties of 2-acyl-1,3-indandiones – Conformational effects

Ahmedova, Anife; Pavlović, Gordána; Zhiryakova, Diana; Šišak, Dubravka; Stoyanov, Neyko; Springborg, Michael; Mitewa, M.

doi:10.1016/j.molstruc.2010.07.008

Cited by 7 publications

(2 citation statements)

References 37 publications

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“…The remaining redundant internal coordinates were optimized for each step of the dihedral angle scan. It was shown that double bond position of thiophene heterocyclic leads to s‐trans conformation of the C–C single bond which is the most stable conformation, in agreement with literature results (Figure ). Then, the study of the conformations of dimer and trimer of H–PhTAT–H was conducted.…”

Section: Resultsmentioning

confidence: 99%

Optoelectronic and conductivity of ᴫ‐conjugated polymers based on phenylenevinylene, 1,3,4‐thiadiazole and thiophene: Suitable candidates for n‐type organic semiconductors

Milad

Essalah

Abderrabba

2017

J of Physical Organic Chem

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New poly‐phenylenevinylenes PPVs containing 1,3,4‐thiadiazole as candidates for organic semiconductors have been theoretically studied at density functional theory (DFT) and time‐dependent DFT levels. This study has been conducted in order to investigate the geometrical and electronic properties as well as the conductivity of a series of PPV–thiophene–1,3,4–thiadiazole–thiophene (H–PhTAT–H) containing –CHO, –CH2–P(=O)(OCH3)2, and phenyl–CHO (PhCHO) terminal groups. The impact of terminal groups on the optical bandgaps, electron affinity, LUMO energy, and intramolecular reorganization energy was studied for different oligomers and for a limit polymer. The incorporation of terminal groups did not affect the chain length evolution and the vertical transition energy Evert value for a polymer limit compared with the unsubstituted oligomer (H–PhTAT–H). All studied properties showed that CHO–PhTAT–PhCHO and H–PhTAT–H oligomers can be considered as n‐type semiconductors.

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Section: Resultsmentioning

confidence: 99%

Optoelectronic and conductivity of ᴫ‐conjugated polymers based on phenylenevinylene, 1,3,4‐thiadiazole and thiophene: Suitable candidates for n‐type organic semiconductors

Milad

Essalah

Abderrabba

2017

J of Physical Organic Chem

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“…A series of six 2-acyl-1,3-indandione derivates were determined in crystalline state and in gas phase using X-ray diffraction and theoretical methods (HF, DFT and TD-DFT) [12].…”

Section: IVmentioning

confidence: 99%

Cu(II) complexes of 4- and 5- nitro-substituted heteroaryl cinnamoyl derivatives and determining their anticoagulant activity

Iliana¹,

Marinov²,

Marinova³

et al. 2016

Ukr. food j.

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Structure and properties of a series of 2-cinnamoyl-1,3-indandiones and their metal complexes

et al. 2012

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Experimental and theoretical study on the structure and optical properties of 2-acyl-1,3-indandiones – Conformational effects

Cited by 7 publications

References 37 publications

Optoelectronic and conductivity of ᴫ‐conjugated polymers based on phenylenevinylene, 1,3,4‐thiadiazole and thiophene: Suitable candidates for n‐type organic semiconductors

Optoelectronic and conductivity of ᴫ‐conjugated polymers based on phenylenevinylene, 1,3,4‐thiadiazole and thiophene: Suitable candidates for n‐type organic semiconductors

Cu(II) complexes of 4- and 5- nitro-substituted heteroaryl cinnamoyl derivatives and determining their anticoagulant activity

Structure and properties of a series of 2-cinnamoyl-1,3-indandiones and their metal complexes

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