Syntheses, crystal structures, optical limiting properties, and DFT calculations of three thiophene-2-aldazine Schiff base derivatives

• The syntheses, characterizations and structural determinations of N,N'-bis(thiophenyl-2-methylene)hydrazine 1, N,N'-bis(4-bromothiophenyl-2-methylene)hydrazine 2 and N,N'-bis(5-bromothiophenyl-2-methylene)hydrazine 3 are presented. The materials show third-ordernonlinear behaviour with transmissions of 20, 22 and 18 μJ for an input energy of 150 μJ. The4- and 5-bromothiophenic structures show Br...Br interactions of 3.562 and 3.626 Å, respectively.Analysis of bromine containing aromatic compounds in the Cambridge CrystallographicDatabase (CSD) showed the expected angle dependences of the Br...Br interactions dividing theseinto ‘‘type I’’ and ‘‘type II’’. A semi-quantitative agreement was found between the CSD data anda model derived form calculated electrostatic potentials.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

Nyckelord

X-ray structure analysis

nonlinear optical limiting properties

DFT

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