Synthesis, spectroscopic characterization and DFT calculations on N-(Phenylsulfonyl)-L-asparagine (NPLAS): A potential nonlinear optical material
Küçük Resim Yok
Tarih
2016
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Gmbh
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The N-(Phenylsulfonyl)-L-asparagine (NPLAS), which is a potential nonlinear optical material, was synthesized and its geometric structure was optimized to obtain its geometric parameters, vibration frequencies and electronic structures at Hartree-Fock (HF) and B3LYP level of density functional theory (DFT) with 6-311 + +G(d,p) basis set, using Gaussian 09W program. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital (GIAO), continuous set of gauge transformations (CSGT) and individual gauges for atoms in molecules (IGAIM) methods and were also compared with experimental values. The electronic properties HOMO and LUMO energies were calculated and analyzed. Potential energy surface scan, natural population analysis (NPA) and Mulliken's atomic charges were also investigated using DFT and HF models. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital (NBO) analysis. (C) 2016 Elsevier GmbH. All rights reserved.
Açıklama
Anahtar Kelimeler
N-(Phenylsulfonyl)-L-asparagine, Nonlinear optics, DFT, FT-IR, NMR, NLO, HOMO-LUMO
Kaynak
Optik
WoS Q Değeri
Q4
Scopus Q Değeri
Q2
Cilt
127
Sayı
20
