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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Frequencies of Amides and Amide Dimers: The Assessment of PW91_(XC) Functional
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Vibrational Frequencies of Amides and Amide Dimers: The Assessment of PW91_(XC) Functional

机译：酰胺和酰胺二聚物的振动频率：PW91_（XC）功能的评估

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PW91_(XC) functional has recently been assessed for the interaction energies of selected dimers in which the nonbonded interactions play a critical role. In this study, we assess the PW91_(XC) functional with the 6-31+G* basis set for the vibrational spectra of amide and amide dimers. The set of molecules chosen consists of (a) the monomeric amides: formamide, acetamide, cis-NMF, trans-NMF, N,N-DMF, cis-NMA, trans-NMA, (b) the covalent dipeptides N-acetyl-glycine-N'-methylamide in C_7~(eq) and C_5 conformations and the C_7~(ax), C_7~(eq), C_5~(ext), β_2, α_p conformers of N-acetyl-L-alanine-N'-methylamide, (c) the dimers cis-NMA cyclic dimer, two conformations of trans-NMA dimer and four conformations of formamide dimer. This set has been also used for the assessment of the EDF1 functional for the prediction of vibrational spectra. Comparison of PW91_(XC)/6-31+G* results with EDF1, B3LYP, and MP2 values with the same basis set accentuate PW91_(XC) as the best performing functional for amide I and II modes while for amide III mode EDF1 performs better. Overall, PW91_(XC) has the better performance with EDF1 following close. We propose that PW91 may be used for the study of proteins and polypeptidic chains.
机译：最近已对PW91_（XC）功能的选定二聚体的相互作用能进行了评估，其中非键合相互作用起着至关重要的作用。在这项研究中，我们用6-31 + G *基团评估PW91_（XC）的功能，以测定酰胺和酰胺二聚体的振动光谱。所选的分子集由（a）单体酰胺组成：甲酰胺，乙酰胺，顺式NMF，反式NMF，N，N-DMF，顺式NMA，反式NMA，（b）共价二肽N-乙酰基C_7〜（eq）和C_5构象的甘氨酸-N'-甲酰胺和N-乙酰基-L-丙氨酸-N'的C_7〜（ax），C_7〜（eq），C_5〜（ext），β_2，α_p构象-甲基酰胺，（c）二聚体顺式-NMA环状二聚体，反式-NMA二聚体的两个构象和甲酰胺二聚体的四个构象。该集合也已用于评估EDF1功能，以预测振动频谱。将PW91_（XC）/ 6-31 + G *结果与具有相同基集的EDF1，B3LYP和MP2值进行比较，可将PW91_（XC）强调为酰胺I和II模式的最佳性能，而酰胺III模式的EDF1则表现最佳更好。总体而言，PW91_（XC）在关闭后与EDF1相比具有更好的性能。我们建议PW91可用于蛋白质和多肽链的研究。

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