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

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

Piridin Benzimidazol Türevlerinin NLO Özelliklerin İncelenmesi: Ab-Initio Yaklaşımı

Quantum chemical calculation analyses of pyridine benzimidazole and their derivatives are done at HF/6-31+G(d) level in gas phase. Geometric parameters, IR spectrum, 1H- and 13C-NMR spectrum are calculated at HF/6-31+G(d) level in gas phase and examined in detail. In addition to these analyses, some quantum chemical descriptors which are related to non-linear optical (NLO) properties are calculated. Substituent effect on NLO properties are examined in detail and it is found that methyl group increases the NLO activity

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