| dc.contributor.author | Ghiasi, Reza | en_US |
| dc.contributor.author | Heidarbeigi, Azadeh | en_US |
| dc.date.accessioned | 1399-07-09T09:15:37Z | fa_IR |
| dc.date.accessioned | 2020-09-30T09:15:37Z | |
| dc.date.available | 1399-07-09T09:15:37Z | fa_IR |
| dc.date.available | 2020-09-30T09:15:37Z | |
| dc.date.issued | 2015-12-01 | en_US |
| dc.date.issued | 1394-09-10 | fa_IR |
| dc.date.submitted | 2015-12-28 | en_US |
| dc.date.submitted | 1394-10-07 | fa_IR |
| dc.identifier.citation | Ghiasi, Reza, Heidarbeigi, Azadeh. (2015). Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores. Journal of Applied Chemical Research, 9(4), 7-17. | en_US |
| dc.identifier.issn | 2008-3815 | |
| dc.identifier.issn | 2008-3823 | |
| dc.identifier.uri | http://jacr.kiau.ac.ir/article_518040.html | |
| dc.identifier.uri | https://iranjournals.nlai.ir/handle/123456789/358078 | |
| dc.description.abstract | Density Functional Theory (DFT) calculations were employed to investigate the structural
characteristics, electronic properties, and nonlinear optical properties of Benzyne-Based
Chromophores at B3LYP/6-31G(d,p) level. The effects on the hyperpolarizabilities of various
donor and acceptor substituent (H, F, Cl, Br, Me, NH2, OH, NH3+, COOH, CHO, CN, NO,NO2
) were studied. The results revealed a significant influence of the substituent on the first
hyperpolarizability of this compound. | en_US |
| dc.format.extent | 896 | |
| dc.format.mimetype | application/pdf | |
| dc.language | English | |
| dc.language.iso | en_US | |
| dc.publisher | Islamic Azad University, Karaj branch | en_US |
| dc.relation.ispartof | Journal of Applied Chemical Research | en_US |
| dc.subject | Benzyne-Based Chromophores | en_US |
| dc.subject | Nonlinear optics | en_US |
| dc.subject | density functional theory | en_US |
| dc.title | Applying Density Functional Theory to Study NLO Properties of Benzyne-Based Chromophores | en_US |
| dc.type | Text | en_US |
| dc.type | Research Paper | en_US |
| dc.citation.volume | 9 | |
| dc.citation.issue | 4 | |
| dc.citation.spage | 7 | |
| dc.citation.epage | 17 | |
