Crystal Structure, Second Hyperpolarizability Measurements, and Theoretical Calculations of a New Coordination Polymer: Catena‐Poly[aqua‐Dichlorido‐bis(1H‐Imidazole)‐Manganese(ii)] | Zendy

Li Tingbin | Zendy; Hu Yali | Zendy

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Crystal Structure, Second Hyperpolarizability Measurements, and Theoretical Calculations of a New Coordination Polymer: Catena‐Poly[aqua‐Dichlorido‐bis(1H‐Imidazole)‐Manganese(ii)]

Author(s) -

Li Tingbin,

Hu Yali

Publication year - 2020

Publication title -

crystal research and technology

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.377

H-Index - 64

eISSN - 1521-4079

pISSN - 0232-1300

DOI - 10.1002/crat.201900240

Subject(s) - hyperpolarizability , imidazole , manganese , chemistry , crystallography , diffraction , single crystal , crystal structure , crystal (programming language) , density functional theory , coordination polymer , nonlinear optical , computational chemistry , molecule , stereochemistry , optics , nonlinear system , physics , organic chemistry , quantum mechanics , programming language , polarizability , computer science

The single crystals of a new coordination polymer catena‐poly[aqua‐dichlorido‐bis(1H‐imidazole)‐manganese(ii)] ([Mn(C 3 H 4 N 2 ) 2 Cl 2 (H 2 O)] n ) (CPADBIM) are obtained and characterized by X‐ray single crystal diffraction. It's second hyperpolarizability γ value is investigated by using a closed aperture Z‐scan technique with 20 ps pulses at wavelength 532 nm. Time‐dependent density‐functional theory with basis sets 6‐311++G(3d,3p) is used in computing the linear and non‐linear optical properties. The theoretical calculated γ value is in agreement with the experimental results.

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