Quantum Chemical Investigation of Optical and Nonlinear Optical Properties of Functional Polymers
Functional polymers; Optical properties; Nonlinear optics; Polarizability; Hyperpolarizability; Quantum chemical calculations; Electronic structure
Functional polymers have emerged as promising candidates for advanced photonic and optoelectronic applications due to their structural tunability, lightweight nature, and enhanced electronic response. In this work, a comprehensive quantum chemical investigation is carried out to explore the optical and nonlinear optical (NLO) properties of selected functional polymer systems at the molecular level. Geometry optimization confirms the structural stability of the polymeric frameworks and provides insights into bond parameters and planarity, which play a crucial role in electronic delocalization.
The electronic structure is analyzed through frontier molecular orbitals, revealing significant charge transfer characteristics that contribute to enhanced optical response. Key optical parameters such as linear polarizability, first-order and second-order hyperpolarizabilities are systematically evaluated to assess the NLO efficiency of the polymers. The relationship between energy band gap, electron delocalization, and nonlinear optical response is discussed in detail, highlighting the role of functional groups in modulating optical behavior.
The results demonstrate that functional polymers with extended conjugation and suitable donor–acceptor characteristics exhibit significantly improved polarizability and hyperpolarizability values, indicating strong potential for second-order nonlinear optical applications. Comparative analysis suggests that molecular engineering of polymer backbones can effectively tailor optical properties for specific photonic functionalities. Overall, this study provides valuable theoretical insights into the structure–property relationships governing the optical and nonlinear optical performance of functional polymers, offering guidance for the rational design of next-generation polymer-based NLO materials.
"Quantum Chemical Investigation of Optical and Nonlinear Optical Properties of Functional Polymers", IJSDR - International Journal of Scientific Development and Research (www.IJSDR.org), ISSN:2455-2631, Vol.11, Issue 1, page no.a877-a885, January-2026, Available :https://ijsdr.org/papers/IJSDR2601092.pdf
Volume 11
Issue 1,
January-2026
Pages : a877-a885
Paper Reg. ID: IJSDR_306916
Published Paper Id: IJSDR2601092
Downloads: 000241
Research Area: Science and Technology
Country: -, -, India
ISSN: 2455-2631 | IMPACT FACTOR: 9.15 Calculated By Google Scholar | ESTD YEAR: 2016
An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 9.15 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator
Publisher: IJSDR(IJ Publication) Janvi Wave
