Theoretical modeling and experimental studies on N n decyl 2 oxo 5 nitro 1 benzylidene methylamine
Yazarlar (1)
Öğr. Gör. Ferda ERŞAHİN Sinop Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Molecular Modeling (Q1) | ||
| Dergi ISSN | 1610-2940 Dergi Bilgileri (2009) | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2009 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 31-03-2009 |
| Cilt / Sayı / Sayfa | 15 / 10 / 1281–1290 | DOI | 10.1007/s00894-009-0492-3 |
| Makale Linki | http://link.springer.com/10.1007/s00894-009-0492-3 | ||
| UAK Araştırma Alanları |
Tekstil Teknolojisi
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| Özet |
| The Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory. |
| Anahtar Kelimeler |
| Density functional theory | Electronic absorption spectra | Hartree-Fock | Molecular electrostatic potential | Schiff base | Vibrational assignment |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 43 |
| Scopus | 43 |
| Google Scholar | 49 |