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

DOAJ
Authors: Ayhan Üngördü

Year

2018

Paper ID

28255

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

76

Citations

1

Abstract

Quantum chemical calculation analyses ofpyridine benzimidazole and their derivatives are done at HF/6-31+G(d) level ingas phase. Geometric parameters, IR spectrum, 1H- and 13C-NMRspectrum are calculated at HF/6-31+G(d) level in gas phase and examined indetail. In addition to these analyses, some quantum chemical descriptors whichare related to non-linear optical (NLO) properties are calculated. Substituenteffect on NLO properties are examined in detail and it is found that methylgroup increases the NLO activity.

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  • Quantum chemical calculation analyses ofpyridine benzimidazole and their derivatives are done at HF/6-31+G(d) level ingas phase.

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