Molecular structure, spectroscopic properties and quantum chemical calculations of a novel 2,2?-Dicarboxy-4,4?-(propane-2,2-di-yl)diphenol
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Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The synthesis, spectroscopic (IR, H-1 and C-13 NMR chemical shifts) investigations of 2,2'-Dicarboxy-4,4'-(propane-2,2-di-yl)diphenol molecule have been confirmed. Molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the compound in the ground state have been calculated using the density functional method (OFT) with 6-311G++(d,p) basis set. The calculated values are in good agreement with the experimental values. The energetic behavior of the compound in solvent media has been examined using B3LYP method with the 6-311G++(d,p) basis set by applying the polarizable continuum model (PCM). The total energy of the compound decreases with increasing polarity of the solvent. Besides, molecular electrostatic potential (MEP), non-linear optical (NLO) properties of the compound have been investigated by using theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Bisphenol A, Spectroscopy, DFT, MEP, NLO
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
1076
