An ab initio and DFT study of structure and conformers of glycerol
Küçük Resim Yok
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maltepe Üniversitesi
Erişim Hakkı
CC0 1.0 Universal
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
Özet
In this paper, the effect of the simultaneous rotation of two different groups, hydroxyl (OH) and hydroxymethyl (CH2OH) groups, on the basic properties of Glycerol are comprehensively studied. Relative energies are reported at the HF/ aug-cc-pVDZ, b3lyp/ aug-cc-pVDZ levels with corrections for zero-point vibrational energies. Structural parameters, Electric Dipole Moment and HOMO-LUMO energy gap of the identified conformers are also tabled. An inverse correlation between the relative energy and HOMO-LUMO energy gap is seen.
Açıklama
Anahtar Kelimeler
Glycerol, B3lyp, HF, Dipole moment, HOMO, LUMO
Kaynak
Fourth International Conference of Mathematical Sciences
WoS Q Değeri
Scopus Q Değeri
Cilt
Sayı
Künye
Yousefpour Navini, N., Shojaei, S.H. R. ve Uyaver, S. (2021). An ab initio and DFT study of structure and conformers of glycerol. Fourth International Conference of Mathematical Sciences, Maltepe Üniversitesi. s. 1-4.
