Crystal Structure, Topological and Hirshfeld Surface Analysis of a Zn(II) Zwitterionic Schiff Base Complex Exhibiting Nonlinear Optical (NLO) Properties Using Z-Scan Technique
Abstract
:1. Introduction
2. Material and Methods
2.1. Reagents and Materials
2.2. Methods and Instrumentation
2.3. Synthesis
2.3.1. Synthesis of (H2L)
2.3.2. Synthesis of [Zn(H2L) (CH3OH) Cl2] (1)
2.4. Z-Scan Method
3. Results and Discussion
3.1. Synthesis and Characterization
3.2. Structure Description
3.3. Topological Analysis
3.4. Thermogravimetric Analyses (TGA) and Powder-XRD Patterns
3.5. Hirshfeld Surface Analysis
3.6. Third-Order NLO and Optical Limiting Behavior
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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CCDC Number | 2,075,253 |
---|---|
Empirical formula | C16H17Cl2NO5Zn |
Formula weight | 439.61 |
Temperature/K | 100(2) |
Crystal system | Monoclinic |
Space group | P21/c |
a/Å | 9.2547(11) Å |
b/Å | 31.069(4) |
c/Å | 6.3645(8) |
α/° | 90 |
β/° | 103.797(4) |
γ/° | 90 |
Volume/Å3 | 1777.2(4) |
Z | 4 |
ρcalcg/cm3 | 1.6429 |
μ/mm−1 | 1.709 |
F(000) | 898.8 |
Crystal size/mm3 | 0.37 × 0.28 × 0.17 |
Radiation | MoKα (λ = 0.71073) |
2Θ range for data collection/° | 4.54 to 50.08 |
Index ranges | −12 ≤ h ≤ 12, −41 ≤ k ≤ 41, −8 ≤ l ≤ 8 |
Reflections collected | 27,216 |
Independent reflections | 3150 [Rint = 0.1598, Rsigma= 0.1170] |
Data/restraints/parameters | 3150/0/235 |
GOF a on F2 | 1.072 |
Final R indexes [I >= 2σ (I)] | R1 = 0.1093, wR2 = 0.2556 |
Final R b indexes [all data] | R1 = 0.1374, wR2 = 0.2745 |
Largest diff. peak/hole/e Å−3 | 1.89/−3.18 |
D—H…A | D—H | H…A | D…A | Label |
---|---|---|---|---|
Intra N(1)–H(1)⋯O(1) | 0.86 | 1.86 | 2.56 (3) | 1 |
1 O(4)–H(4)⋯O(3) | 0.98 | 1.64 | 2.61 (3) | 2-deep red spot |
1 O(5)–H(5)⋯Cl(1) | 0.91 | 2.3 | 3.12 (4) | 3-deep red spot |
1 C(8)–H(8)⋯Cl(2) | 0.93 | 2.78 | 3.61 (5) | 4-red spot |
1 C(10)–H(10)⋯Cl(1) | 0.93 | 2.81 | 3.50 (5) | 5-red spot |
1 C(13)–H(13)⋯Cl(1) | 0.93 | 2.68 | 3.55 (5) | 6-red spot |
Intra 1 C(13)–H(13)⋯O(4) | 0.93 | 2.44 | 2.75 (4) | 7 |
Materials | n2 [cm2/W] | [esu] | Β [cm/W] | [esu] | [esu] | References |
---|---|---|---|---|---|---|
Complex 1 | −1.35 × 10−7 | −6.34 × 10−6 | 2.63 × 10−4 | 0.512 × 10−7 | 6.36 × 10−6 | This work |
H2L | −1.89 × 10−7 | …… | −9.59 × 10−4 | …… | 8.85 × 10−6 | [27] |
BDMHC | 1.00 × 10−9 | …… | 3.84 × 10−5 | …… | 1.24 × 10−7 | [16] |
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Kamaal, S.; Mehkoom, M.; Muslim, M.; Afzal, S.M.; Alarifi, A.; Afzal, M.; Alowais, A.; Muddassir, M.; Albalwi, A.N.; Ahmad, M. Crystal Structure, Topological and Hirshfeld Surface Analysis of a Zn(II) Zwitterionic Schiff Base Complex Exhibiting Nonlinear Optical (NLO) Properties Using Z-Scan Technique. Crystals 2021, 11, 508. https://doi.org/10.3390/cryst11050508
Kamaal S, Mehkoom M, Muslim M, Afzal SM, Alarifi A, Afzal M, Alowais A, Muddassir M, Albalwi AN, Ahmad M. Crystal Structure, Topological and Hirshfeld Surface Analysis of a Zn(II) Zwitterionic Schiff Base Complex Exhibiting Nonlinear Optical (NLO) Properties Using Z-Scan Technique. Crystals. 2021; 11(5):508. https://doi.org/10.3390/cryst11050508
Chicago/Turabian StyleKamaal, Saima, Mohd Mehkoom, Mohd Muslim, Syed Mohammad Afzal, Abdullah Alarifi, Mohd Afzal, Ahmad Alowais, Mohd Muddassir, Awad Naseer Albalwi, and Musheer Ahmad. 2021. "Crystal Structure, Topological and Hirshfeld Surface Analysis of a Zn(II) Zwitterionic Schiff Base Complex Exhibiting Nonlinear Optical (NLO) Properties Using Z-Scan Technique" Crystals 11, no. 5: 508. https://doi.org/10.3390/cryst11050508