Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical data

被引：10
作者：
Belyakov, Alexander V. [1 ,3 ]
Gureev, Maxim A. [1 ]
Garabadzhiu, Alexander V. [1 ]
Losev, Vitalii A. [1 ]
Rykov, Anatolii N. [2 ]
机构：
[1] St Petersburg State Technol Inst, St Petersburg 190013, Russia
[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia
[3] Inst Technol, Dept Gen Phys, St Petersburg 190013, Russia
来源：
STRUCTURAL CHEMISTRY | 2015年 / 26卷 / 5-6期
基金：
俄罗斯基础研究基金会;
关键词：
Proline; Pyrrolidine-2-carbonic acid; Molecular structure; Gas-phase electron diffraction; Rotational constants; Conformational analysis; Quantum chemical calculations; Intramolecular hydrogen bond; NBO; AIM; IQA; NCI; NATURAL RESONANCE THEORY; NONCOVALENT INTERACTION REGIONS; ENERGY DECOMPOSITION SCHEME; DENSITY-FUNCTIONAL THEORY; HYDROGEN-BOND; VALENCE IONIZATION; AB-INITIO; CONFORMERS; ATOMS; PROGRAM;
D O I：
10.1007/s11224-015-0589-5
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The molecular structures of the four most stable conformers of neutral proline (pyrrolidine-2-carbonic acid) were investigated by means of gas-phase electron diffraction. The results were used in conjunction with the experimental rotational constants in combined structural analysis. Small differences between similar structural parameters were constrained on the basis of theoretical calculations at the M062X/aug-cc-pVTZ level of theory. Because intramolecular hydrogen bonds play an important role in the molecular structure and conformational stability of amino acids, the hydrogen bond descriptors calculated by natural bond orbital, atoms in molecules, interacting quantum atoms and noncovalent interactions methods were included.
引用
收藏
页码：1489 / 1500
页数：12
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