Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation.
Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation.
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丰富的正丙胺和异丙胺构象异构体：旋转指纹和最先进的量子化学研究
DOI：
10.1021/acs.jpca.9b11767
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发表时间：
2020-02-20
期刊：
影响因子：
--
通讯作者：
Puzzarini C
中科院分区：
文献类型：
--
作者：
Melosso M;Melli A;Spada L;Zheng Y;Chen J;Li M;Lu T;Feng G;Gou Q;Dore L;Barone V;Puzzarini C
采用高水平量子化学计算和高分辨转动光谱相结合的方法研究了异丙胺和正丙胺的构象异构。平衡结构（从而平衡旋转常数）以及相对能量的所有构象已被计算使用所谓的“廉价”的复合方案，它结合了耦合簇方法与二阶Møller-Plesset微扰理论外推到完整的基组。植根于密度泛函理论的方法已经被用来计算光谱参数和解释振动效应。在量子化学预测的指导下，用傅里叶变换微波和调频毫米/亚毫米波段光谱仪研究了异丙胺和正丙胺在2 ~ 400 GHz之间的转动光谱。光谱分配证实了存在几个构象具有可比的稳定性，并指出其中一些可能的科里奥利共振效应。
The conformational isomerism of isopropylamine and n-propylamine has been investigated by means of an integrated strategy combining high-level quantum-chemical calculations and high-resolution rotational spectroscopy. The equilibrium structures (and thus equilibrium rotational constants) as well as relative energies of all conformers have been computed using the so-called “cheap” composite scheme, which combines the coupled-cluster methodology with second-order Møller–Plesset perturbation theory for extrapolation to the complete basis set. Methods rooted in the density functional theory have been instead employed for computing spectroscopic parameters and for accounting for vibrational effects. Guided by quantum-chemical predictions, the rotational spectra of isopropylamine and n-propylamine have been investigated between 2 and 400 GHz with Fourier transform microwave and frequency-modulation millimeter/submillimeter spectrometers. Spectral assignments confirmed the presence of several conformers with comparable stability and pointed out possible Coriolis resonance effects between some of them.
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影响因子：
4.9
作者：
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通讯作者：
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