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Synthesis, crystal structure and NLO study of two new versatile Ca (II) complexes
Author(s) -
Nadeem Muhammad,
Bhatti Moazzam H.,
Zierkiewicz Wiktor,
Bieńko Dariusz,
Yunus Uzma,
Shah Syed Raza,
Mehmood Mazhar,
Flörke Ulrich
Publication year - 2018
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4564
Subject(s) - chemistry , natural bond orbital , supramolecular chemistry , photoluminescence , crystal structure , density functional theory , calcium , crystallography , urea , fourier transform infrared spectroscopy , computational chemistry , organic chemistry , optics , physics
Two new versatile supramolecular calcium complexes [Ca 2 (NPG) 4 (1,10 phen) 2 ] ( 1 ) and [Ca 2 (NPß‐ala) 4 (1,10 phen) 2 ] ( 2 ) have been synthesized by the addition of 1,10‐phenanthroline to the solution of already prepared corresponding calcium N‐phthaloylglycinate and calcium N‐phthaloyl‐β‐alaninate complexes, which were prepared from the reaction of calcium oxide with N‐phthaloylglycine (NPG) and N‐phthaloyl‐β‐alanine (NPß‐ala), respectively. The complexes were characterized by single X‐ray diffraction method. The spectroscopic and electronic properties were investigated by utilizing Fourier transform‐infrared and UV–Vis spectroscopic techniques. The theoretical calculations were performed by using B3LYP‐D3 method (standard hybrid density functional B3LYP method with dispersion correction D3) to find the coherent relationship between experimental and theoretical findings for structural, spectroscopic and electronic properties. The natural bond orbital analysis was performed for both complexes to study charge transfer. The solid state photoluminescence for both Ca complexes was observed experimentally. The nonlinear optical (NLO) properties of both complexes have been analyzed theoretically, and it was found that both Ca complexes showed excellent NLO prospective potential as compared with the commercial NLO active materials like para‐nitrotoluene (PNA) and urea. Further, it was concluded that 2 showed much more increase in first static hyperpolarizabilty as compared with 1 .