Yüksek Enerjili Patlayıcı Moleküllerin Yapısal, Spektroskopik ve Elektronik Özelliklerinin Ab-initio Çalışması: YFT/TD-YFT Hesaplamaları

Yıl 2024, Cilt: 14 Sayı: 3, 1081 - 1095, 15.09.2024

Yavuz Ekincioğlu , Abdullah Kepceoğlu

https://doi.org/10.31466/kfbd.1416995

Öz

Bu araştırma, FOX-7 ve nitroguanidin moleküllerinin temel durum geometrisini ve moleküler özelliklerini incelemekte olup özellikle spektroskopik ve elektronik karakteristiklerine odaklanmaktadır. İlk olarak, her molekülün konformasyonel uzayı moleküler mekanik hesaplamalar kullanılarak sistemli bir şekilde tarandı ve her molekül için en olası konformer yapı elde edildi. Daha sonra, moleküllerin geometri optimizasyonları, Becke'nin üç parametreli hibrid-değişim fonksiyonu içeren ab initio yoğunluk fonksiyonel teorisi (DFT) kullanılarak gerçekleştirildi. Bu, Lee–Yang–Parr korelasyon fonksiyonelini (B3LYP) içeren yöntem ve standart 6-311++G(d,p) baz setini içermektedir. Teorik olarak belirlenen geometrik parametreler, optimize edilmiş yapıdan elde edilen deneysel değerlerle karşılaştırılarak, her iki molekülün yapısal özelliklerinin doğrulanmasını sağlamıştır. Ayrıca, her iki molekülün kararlılık ve reaktivite özellikleri HOMO-LUMO enerjileri açısından tahmin edilmiştir. Genel olarak, bu çalışma, FOX-7 ve nitroguanidin'in temel durum geometrisi, moleküler yapısı ve spektroskopik davranışının kapsamlı bir anlayışına katkıda bulunmakta olup, bilim ve teknolojinin çeşitli alanlarında potansiyel uygulamalar için yol açmaktadır.

Anahtar Kelimeler

YFT, Moleküler Yapı, HOMO, LUMO, Spektroskopik Özellikler, FOX-7, Nitroguanidin

Ab-initio Study of Structural, Spectroscopic and Electronic Properties of High Energy Explosive Molecules: DFT/TD-DFT Calculations

Öz

This research explores the ground state geometry and molecular properties of FOX-7 and nitroguanidine molecules, with a focus on their spectroscopic and electronic characteristics. Initially, the conformational space of each molecule was systematically scanned using molecular mechanic calculations and the most probable conformer structure was obtained for each molecule. Subsequently, geometry optimizations of molecules were conducted by using ab initio density functional theory (DFT) with Becke’s three-parameter hybrid-exchange functional, which combines the Lee–Yang–Parr correlation functional (B3LYP) method, and the standard 6-311++G(d,p) basis set. The theoretically determined geometrical parameters from optimized structure and experimental values available in the literature were compared, providing validation for the structural properties of both molecules. Furthermore, the stability and reactivity properties of both molecules are estimated in terms of HOMO-LUMO energies. Overall, this study contributes to a comprehensive understanding of the ground state geometry, molecular structure, and spectroscopic behavior of FOX-7 and nitroguanidine, paving the way for potential applications in various fields of science and technology.

Anahtar Kelimeler

DFT, Molecular Structures, HOMO, LUMO, Spectroscopic Properties, FOX-7, Nitroguanidine

Kaynakça

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