Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26971
Abstract: Aldimine derivatives chromophores grafted on polyacetylene oligomers were first designed to investigate the nonlinear optical (NLO) response of the resulting materials using CAMB3LYP method. The effects of different factors such as the chain length separating… read more here.
Keywords: polyacethylene copolymers; nonlinear optical; properties dft; calculations polyacethylene ... See more keywords
Structure, magnetic properties and DFT calculations of azido-copper(II) complexes with different azido-bonding, nuclearity and dimensionality
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DOI: 10.1039/c7nj04150k
Abstract: Four bridged-azido Cu(II) complexes were synthesized and structurally characterized: [Cu2(Et3en)2(μ1,1-N3)2(N3)2] (1), [Cu2(ip2en)2(μ1,1-N3)2(N3)2] (2), catena-[Cu2(Et2Meen)2(μ1,3-N3)3]ClO4 (3) and catena-[Cu(ambza)(μ1,1,3-N3)2] (4), where Et3en = N,N,N′-triethyl-1,2-diaminoethane; ip2en = N,N′-diisopropyl-1,2-diaminoethane; Et2Meen = N,N-diethyl-N′-methyl-1,2-diaminoethane; and ambza = 2-aminobenzylamine. Single crystal X-ray… read more here.
Keywords: calculations azido; magnetic properties; structure; dft calculations ... See more keywords
Molecular and crystal structure, optical properties and DFT studies of 1,4-dimethoxy-2,5-bis[2-(4-nitrophenyl)ethenyl]benzene
Sign Up to like & getrecommendations! Published in 2020 at "Acta Crystallographica Section E: Crystallographic Communications"
DOI: 10.1107/s205698902000674x
Abstract: In the title molecule, which is based on a 1,4-distyryl-2,5-dimethoxybenzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal… read more here.
Keywords: benzene; molecular crystal; structure optical; crystal structure ... See more keywords