Synthesis, spectroscopic characterization and DFT calculations on N-(Phenylsulfonyl)-l-asparagine (NPLAS): A potential nonlinear optical material

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• 作者：Nergin Gü ; nay^a ; Ö ; mer Tamer^b ; Dilek Kuzali&ccedil ; ^c ; Davut Avcı^b ; Yusuf Atalay^b ; ^{yatalay@sakarya.edu.tr" class="auth_mail" title="E-mail the corresponding author}
• 关键词：N-(Phenylsulfonyl)-l-asparagine ; Nonlinear optics ; DFT ; FT-IR ; NMR ; NLO ; HOMO-LUMO
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：127
• 期：20
• 页码：8782-8794
• 全文大小：1856 K

文摘

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 ¹H and ¹³C 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.