Poli (ɛ-Kaprolakton)’ un Yapısı ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Yöntemiyle Teorik Bir Çalışması

Abstract

Bu araştırmanın amacı, lokal ve global kimyasal aktivite faktörlerini inceleyerek yapının elektrofilik ve nükleofilik karakterini belirlemektir. Poli (ɛ-kaprolakton)’ un elektronik davranışı, bu amaçla teorik kuantum kimyasal hesaplama ile araştırıldı. Natural Bonding Orbital (NBO) analizi, kuantum kimyası moleküler sistemlerinde yük transferi, konjuge etkileşimler ve stabilizasyon enerjisini E(2), incelemek için güçlü bir tekniktir. Ayrıca yapının doğrusal olmayan optik (Doğrusal Olmayan Optik, NLO) özelliklerini belirlemek için dipol moment, polarize edilebilirlik ve hiperpolarize edilebilirlik özellikleri kullanılmıştır. Moleküler yapının tüm teorik hesaplamaları, B3LYP seviyesinde ve STO-3G baz setinde Yoğunluk Fonksiyonel Teorisi (DFT) yöntemi ile hesaplanmıştır.

Keywords

• Poli (ɛ-kaprolakton)
• DFT
• NLO
• NBO
• Sertlik ve yumuşaklık

A Theoretical Study of Structure and Electronic Properties of Poly (ɛ-Caprolactone) By Density Functional Study

Abstract

The purpose of this research is to determine the structure's electrophilic and nucleophilic character by examining at local and global chemical activity factors. The electronic behavior of Poly (ɛ-caprolactone) was investigated by theoretical quantum chemical computation for this purpose. Natural Bonding Orbital (NBO) analysis is a powerful technique for studying stabilization energy E(2), conjugated interactions, and charge transfer in quantum chemistry molecular systems. Furthermore, dipole moment, polarizability, and hyper polarizability characteristics were used to determine the structure's nonlinear optics (Nonlinear Optical, NLO) features. All the theoretical calculations of molecular structure were calculated via the Density Functional Theory (DFT) method in the B3LYP level and STO-3G basis set.

Keywords

• Poly (ɛ-caprolactone)
• DFT
• NLO
• NBO
• hardness and softness

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