Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach

Ayhan Üngördü

doi:10.17776/csj.405526

Research Article

Piridin Benzimidazol Türevlerinin NLO Özelliklerin İncelenmesi: Ab-Initio Yaklaşımı

Year 2018, , 105 - 117, 16.03.2018

Ayhan Üngördü

https://doi.org/10.17776/csj.405526

Cited By: 1

Abstract

Piridin benzimidazol ve türevlerinin kuantum
kimyasal hesaplama analizleri, gaz fazında, HF/6-31+G(d) seviyesinde yapıldı.
Bu bileşiklerin geometrik parametreleri, IR spektrumları, ¹H- ve ¹³C-NMR spektrumları detaylı şekilde incelendi. Bu
analizlere ek olarak, lineer olmayan optik (NLO) özellikler ile ilgili kuantum
kimyasal parametreler de hesaplandı. Ayrıca, NLO özellikler üzerine sübstitüent
etkisi incelendi ve metil gruplarının NLO aktivitesini artırdığı bulundu.

Keywords

Piridin benzimidazole, NLO özellikler, Moleküler modelleme, Ab-initio çalışması, Sübstitüent etkisi

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