Experimental and theoretical study of Aspartic acid

IF 0.2 Q4 CHEMISTRY, MULTIDISCIPLINARY
Movre Šapić
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引用次数: 1

Abstract

The aim of this research is to detect zwittterionic structure of the aspartic acid and confirm the experimental spectra with quantum chemical calculations. The experimental IR and Raman spectra of aspartic acid powder show no vibrational bands of OH and NH stretching in expected spectral region. We assume that zwitterionic structure of aspartic acid is responsible for lowering the frequencies of these vibrations. An extensive experimental and computational research supports this assumption. Our DFT calculation strongly suggests the need for the dielectric environment in order to stabilize the zwitterionic structure of a single molecule. The network of intermolecular hydrogen bonding between aspartic acid molecules provides this dielectric environment. The DFT quantum mechanical calculations corroborate this assumption by optimizing a four-member group of molecules, which also gives an explanation of broad IR spectrum lines.
天冬氨酸的实验与理论研究
本研究的目的是检测天冬氨酸的两性离子结构,并用量子化学计算证实实验光谱。天冬氨酸粉末的实验红外光谱和拉曼光谱显示,在预期光谱区域内没有OH和NH的振动带拉伸。我们认为天冬氨酸的两性离子结构是降低这些振动频率的原因。广泛的实验和计算研究支持这一假设。我们的DFT计算强烈表明,为了稳定单个分子的两性离子结构,需要介质环境。天冬氨酸分子间的分子间氢键网络提供了这种介电环境。DFT量子力学计算通过优化四成员分子群证实了这一假设,这也解释了宽红外谱线的原因。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Glasnik Hemicara i Tehnologa Bosne i Hercegovine
Glasnik Hemicara i Tehnologa Bosne i Hercegovine CHEMISTRY, MULTIDISCIPLINARY-
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