Theoretical calculations of nonlinear optical responses for interpreting nonconjugated molecular systems to affect non-optimal properties
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Understanding the intricacies of polymorphic origins in nonconjugated crystal systems is crucial for optimizing their properties. This study focuses on the crystal growth, characterization, and nonlinear optical (NLO) responses of a system analyzed using single crystal X-ray analysis, revealing a monoclinic geometry. Hirschfeld surface analysis emphasized the significance of intermolecular interactions in driving polymorph development, shedding light on the structural nuances influencing the material's properties. Through the evaluation of density functional theory parameters, the research found that the NLO responses of the system were as efficient as those of widely recognized materials like urea and KDP. Moreover, the stability of the system was confirmed through (NBO) analysis, showcasing its potential for practical applications. By manipulating the polymorphic crystal forms, researchers can potentially unveil new crystalline materials with tailored properties suitable for applications in optical and optoelectronic devices. This work underscores the importance of exploring novel crystal engineering strategies to harness the full potential of materials in the realm of advanced technologies.
Açıklama
Anahtar Kelimeler
DFT, Hirschfeld surface analysis, NLO, Polymorphic manipulation, SC-XRD
Kaynak
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
326
Sayı
Künye
Güleryüz, C., Sumrra, S. H., Mohyuddin, A., Hassan, A. U., Dahshan, A. (2024). Theoretical calculations of nonlinear optical responses for interpreting nonconjugated molecular systems to affect non-optimal properties. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 326. 10.1016/j.saa.2024.125244
