DFT study on 4(5)-lmidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh): NMR shielding tensors, thermodynamic parameters, NBO analysis, molecular electrostatic potential (MEP), HOMO and LUMO studies
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale)
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| Dergi Adı | Oriental Journal of Chemistry | ||
| Dergi ISSN | 0970-020X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2014 |
| Cilt / Sayı / Sayfa | 30 / 1 / 345–350 | DOI | 10.13005/ojc/300146 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84901817057&partnerID=MN8TOARS | ||
| Özet |
| The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-lmidazole-carbaldehyde-N(5)- phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Oebye), energy of structure formation (HF; kcat/mol) and point group, NMR parameters such as isotropic shielding (σ |
| Anahtar Kelimeler |
| DFT | FMO | ImTPh | MEP | NBO | NMR parameter | Thermodynamic parameter |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 3 |