Computational investigations on the electronic and structural properties of germacyclopropylidenoids
Yükleniyor...
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
DFT (B3LYP) and ab initio (MP2) levels of theories using standard 6-31+G(d,p) basis set have been carried out to investigate the isomeric structures, energies and properties of LiBr-germacyclopropylidenoids. The theoretical calculations indicate that 1, 3, and 5 have two stationary structures: germanoidal (G) and inverted (I). On the other hand, 2 and 4 have only one stationary structure, germanoidal (G). We also obtained no tetrahedral structure as a minimum for the title germacyclopropylidenoids. The inverted (I) forms for 3 and 5 are energetically more stable than the germanoidal (G) ones, whereas stability of the germanoidal (G) form for 1 higher than the inverted (I) one. Moreover, the Wiberg bond orders (WBO), frontier molecular orbitals (FMO), and the molecular electrostatic potential maps (MEP) have been achieved at the B3LYP/6-31+G(d,p) level of theory. © 2013 Elsevier B.V.
Açıklama
Anahtar Kelimeler
Ab Initio, DFT, Germacyclopropylidene, MP2
Kaynak
Computational and Theoretical Chemistry
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
1023
