Molecular Structure and the EPR Calculation of the Gas Phase Succinonitrile Molecule
Küçük Resim Yok
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
AMER INST PHYSICS
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Succinonitrile (Le. butanedinitrile) is a colorless nitrile compound that can be used in the gel polymer batteries as a solid-state solvent electrolytes and has a plastic crystal structure. Prior to the molecular structure calculation of the succinonitrile molecule, the conformer analysis were calculated by using semi empirical method PM3 core type Hamiltonian and eight different contbrmer structures were determined. Molecular structure with energy related properties of these confomiers having the lowest energy was calculated by using DFT (B3LYP) methods with 6-311++G(4) basis set. Possible radicals, can be formed experimentally. were modeled in this study. EPR parameters of these model radicals were calculated and then compared with that obtained experimentally.
Açıklama
32nd International Physics Congress of Turkish-Physical-Society (TPS) -- SEP 06-09, 2016 -- Bodrum, TURKEY
Anahtar Kelimeler
Kaynak
PROCEEDINGS OF THE TURKISH PHYSICAL SOCIETY 32ND INTERNATIONAL PHYSICS CONGRESS (TPS32)
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
1815
