Work

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

Year: 2018

Type: article

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.

Source: Cumhuriyet Science Journal

DOI: 10.17776/csj.405526

Author: Ayhan Üngördü

Institution: Sivas Cumhuriyet Üniversitesi

Language: English

Topic: Nonlinear Optical Materials Research

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: diamond

Funder: Türkiye Bilimsel ve Teknolojik Araştırma Kurumu

OpenAlex ID: W2793928619

FWCI: 0.074

Cites: 19

Cited by: 1

Related to: 10