Theoretical study of interaction of alkaline earth metal with C 4 O4 2- and C4 S4 2-: Structure, electronic properties and aromaticity
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, İran
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Sulfur Chemistry | ||
| Dergi ISSN | 1741-5993 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2007 |
| Cilt / Sayı / Sayfa | 28 / 6 / 537–546 | DOI | 10.1080/17415990701561263 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-35648993513&partnerID=MN8TOARS | ||
| Özet |
| The electronic structure, harmonic vibrational frequencies, thermochemical analysis, nucleus independent chemical shifts (NICS) and HOMO-LUMO gaps of the MC4X4 (M = alkaline earth metals, X = O, S) species have been investigated using ab initio calculations. Calculations show metalated squarate species have the aromatic character, but metalated tetrathiosquarate species are anti-aromatic. Also, NICS and HOMO-LUMO gaps values predict metalation increases aromaticity MC4O4 species and decreases anti-aromaticity of MC4S4 species. © 2007 Taylor & Francis. |
| Anahtar Kelimeler |
| Aromaticity | Nucleus independent chemical shifts (NICS) | Squarate | Tetrathiosquarate |
Science Direct
Theoretical study of interaction of alkaline earth metal with C 4 O4 2- and C4 S4 2-: Structure, electronic properties and aromaticity
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 4 |