Theoretical study of the dihydrogen bonded HMH•••HBNH and HMH•••HNBH complexes (M=Be, Mg and Ca): properties and structures
Yazarlar (2)
Reza Ghiasi
Islamic Azad University, İran
Islamic Azad University, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Main Group Chemistry | ||
| Dergi ISSN | 1024-1221 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2008 |
| Cilt / Sayı / Sayfa | 7 / 2 / 123–131 | DOI | 10.1080/10241220802230666 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-70350164204&partnerID=MN8TOARS | ||
| Özet |
| The nature of HMH...HB≡NH and HMH...HN≡BH (M=Be, Mg and Ca) interactions were studied with ab initio calculations. The interaction energies were calculated at MP2/6-311++G(2d,2p) level. The calculations suggest that the size of cation and the interaction mode of HB:NH are two influential factors that affect the nature of interaction. AIM and NBO analyses of complexes indicate that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies. The character of interactions has been compared with the HMH...HC:CH complexes. © 2008 Taylor & Francis. |
| Anahtar Kelimeler |
| AIM | Dihydrogen bonds | Interaction energy | NBO |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 3 |