Analysis of the NMR Parameters Shielding and Spin-Spin Coupling Constants of Glycine Conformers.

IF 2.7 2区 化学 Q3 CHEMISTRY, PHYSICAL
The Journal of Physical Chemistry A Pub Date : 2025-01-23 Epub Date: 2025-01-09 DOI:10.1021/acs.jpca.4c06527
Danillo Valverde, Herbert C Georg, Gabriel I Pagola, Patricio F Provasi
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引用次数: 0

Abstract

In this study, we worked at the CCSD/aug-cc-pVTZ level to obtain the conformers of glycine in its neutral and zwitterionic forms in the gas and water phases. We then computed the NMR properties (spin-spin coupling constants and nuclear magnetic shieldings) at the SOPPA/aug-cc-pVTZ-J level. We attempt to elucidate the apparent discrepancy arising from two previous works by Valverde et al. [J. Chem. Phys., 2018, 148, 024305] and Caputo and Provasi [Sci, 2021, 3, 41]. Our optimized structures align with previous theoretical predictions, although some geometries were not found. Additionally, our results suggest that in the gas phase the Δ 1J(O,C) = 1J(Ocis,CO) - 1J(Otrans,CO) is positive when the acid group is in the trans conformation and negative in the cis conformation; however, this trend is not well reproduced in water. From magnetic shielding calculations, we cannot distinguish between an O-H in the cis or trans conformation.

甘氨酸构象的核磁共振参数、屏蔽和自旋耦合常数分析。
在这项研究中,我们在CCSD/aug-cc-pVTZ水平上获得了甘氨酸在气相和水相中中性和两性离子形式的构象。然后我们计算了SOPPA/aug-cc-pVTZ-J能级的核磁共振特性(自旋-自旋耦合常数和核磁屏蔽)。我们试图阐明由Valverde等人先前的两个作品中产生的明显差异。化学。理论物理。与Caputo and Provasi [Sci, 2021, 3, 41]。我们优化的结构与先前的理论预测一致,尽管没有发现一些几何形状。此外,我们的结果表明,在气相中,当酸基团为反式构象时,Δ 1J(O,C) = 1J(Ocis,CO) - 1J(Otrans,CO)为正,而在顺式构象时为负;然而,这种趋势在水中并不能很好地再现。从磁屏蔽计算中,我们不能区分顺式或反式构象中的O-H。
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
The Journal of Physical Chemistry A
The Journal of Physical Chemistry A 化学-物理:原子、分子和化学物理
CiteScore
5.20
自引率
10.30%
发文量
922
审稿时长
1.3 months
期刊介绍: The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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