期刊
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
卷 11, 期 1, 页码 8538-8549出版社
AMG TRANSCEND ASSOC
DOI: 10.33263/BRIAC111.85388549
关键词
Organometallic; Density Functional Theory; Non-linear Optics; Polarizability and first Hyperpolarizability
The study reveals that Cu-2DAPQ has a high dipole moment and hyperpolarizability, leading to a significant improvement in nonlinear optical response.
In our research, a comparative experimental and computational IR spectra of DAPQ have performed utilizing B3LYP/6-311G level. DAPQ hold over total dipole moment (TDM) (5.18 Debye), and HOMO/LUMO offset (3.76 eV). A theoretical model has been established to inspect the interaction between Cu+4 and N atoms associated with (-NH2)(2) terminals of DAPQ. TDM for Cu-2DAPQ has been improved by 70.38% (17.49 Debye). Also, Cu-2DAPQ spin became doublet, which gives rise to the band splitting into Alpha and Beta MOs with energies 2.58 and 1.31 eV, respectively. Moreover, Cu-2DAPQ hyperpolarizability (beta(tot)) is 200 times larger over urea (ref. beta(urea) = 0.3728 x10(-30) esu). Eventually, the non-linear optical response has been improved by 94.53%. Such outstanding improvement nominates Cu-2DAPQ as a promising MOF material for both Photovoltaic and non-linear optics applications
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