Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach
Journal Title: Cumhuriyet Science journal - Year 2018, Vol 39, Issue 1
Abstract
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.
Authors and Affiliations
Ayhan ÜNGÖRDÜ
Keywords
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