An Ab Initio and DFT study of structure and conformers of glycerol
Yükleniyor...
Dosyalar
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
American Institute of Physics
Erişim Hakkı
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, Gliserol, Dipol Momenti
Kaynak
Fourth International Conference of Mathematical Sciences (ICMS 2020)
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
2334
Sayı
Künye
Navini, N. Y., Shojaei, S. R., & Uyaver, S. (2021, March). An ab initio and DFT study of structure and conformers of glycerol. In AIP Conference Proceedings (Vol. 2334, No. 1, p. 070005). AIP Publishing LLC.
