Theoretical studies on nanostructure of 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde
Yazarlar (4)
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | AFRICAN JOURNAL OF MICROBIOLOGY RESEARCH (Q4) | ||
| Dergi ISSN | 1996-0808 Dergi Bilgileri (2011) | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 09-2011 |
| Cilt / Sayı / Sayfa | 5 / 19 / 3024–3031 | DOI | – |
| Makale Linki | https://academicjournals.org/journal/AJMR/article-full-text-pdf/03A678A13247 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| The polarized continuum model (PCM) model has been used to optimize 2, 66-trimethyl-1, 3-cyclohexadiene-1-carboxaldehyde (safranal) in aqueous phase, methanol and carbon tetra chloride at B3LYP/6-31G** level of theory and the solvent effect has been studied. The principle of maximum hardness has been tested by calculating chemical hardness and chemical potential at B3LYP/6-31G** level of theory to predict the order of stability of the structure in solutions. The maximum IR intensity is related to the C4= C5 stretching vibrations. Also, the vibrational free energy, heat capacity, entropy, thermal energy and zero point vibrational energy obtained from the calculated frequencies and these are compared in different media. |
| Anahtar Kelimeler |
| Polarized continuum model (PCM) | functional theory methods (DFT) | solvent | IR | safranal |
