Year 2018, Volume 39, Issue 1, Pages 105 - 117 2018-03-16

Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach
Piridin Benzimidazol Türevlerinin NLO Özelliklerin İncelenmesi: Ab-Initio Yaklaşımı

Ayhan ÜNGÖRDÜ [1]

178 258

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.

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.

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Primary Language en
Subjects Basic Sciences
Journal Section Natural Sciences
Authors

Author: Ayhan ÜNGÖRDÜ (Primary Author)

Bibtex @research article { csj405526, journal = {Cumhuriyet Science Journal}, issn = {2587-2680}, eissn = {2587-246X}, address = {Cumhuriyet University}, year = {2018}, volume = {39}, pages = {105 - 117}, doi = {10.17776/csj.405526}, title = {Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach}, key = {cite}, author = {ÜNGÖRDÜ, Ayhan} }
APA ÜNGÖRDÜ, A . (2018). Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach. Cumhuriyet Science Journal, 39 (1), 105-117. DOI: 10.17776/csj.405526
MLA ÜNGÖRDÜ, A . "Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach". Cumhuriyet Science Journal 39 (2018): 105-117 <http://dergipark.org.tr/csj/issue/36110/405526>
Chicago ÜNGÖRDÜ, A . "Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach". Cumhuriyet Science Journal 39 (2018): 105-117
RIS TY - JOUR T1 - Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach AU - Ayhan ÜNGÖRDÜ Y1 - 2018 PY - 2018 N1 - doi: 10.17776/csj.405526 DO - 10.17776/csj.405526 T2 - Cumhuriyet Science Journal JF - Journal JO - JOR SP - 105 EP - 117 VL - 39 IS - 1 SN - 2587-2680-2587-246X M3 - doi: 10.17776/csj.405526 UR - https://doi.org/10.17776/csj.405526 Y2 - 2017 ER -
EndNote %0 Cumhuriyet Science Journal Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach %A Ayhan ÜNGÖRDÜ %T Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach %D 2018 %J Cumhuriyet Science Journal %P 2587-2680-2587-246X %V 39 %N 1 %R doi: 10.17776/csj.405526 %U 10.17776/csj.405526
ISNAD ÜNGÖRDÜ, Ayhan . "Investigation of NLO Properties of Pyridine Benzimidazole Derivatives: Ab-Initio Approach". Cumhuriyet Science Journal 39 / 1 (March 2018): 105-117. https://doi.org/10.17776/csj.405526