The Equilibrium Molecular Structure of 4-Cyanopyridine According to a Combined Analysis of Gas-Phase Electron Diffraction and Microwave Data and Coupled-Cluster Computations

被引：12

作者：

Khaikin, L. S. ^{[1
]}

Vogt, N. ^{[1
,2
]}

Rykov, A. N. ^{[1
]}

Grikina, E. ^{[1
]}

Demaison, Jean ^{[2
]}

Vogt, Juergen ^{[2
]}

Kochikov, I., V ^{[3
]}

Shishova, Ya D. ^{[1
]}

Ageeva, E. S. ^{[1
]}

Shishkov, I. F. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia

[2] Univ Ulm, Sect Chem Informat Syst, D-89081 Ulm, Germany

[3] Moscow MV Lomonosov State Univ, Sci Res Comp Ctr, Moscow 119991, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 92卷 / 10期

关键词：

4-cyanopyridine; gas electron diffraction; quantum chemical calculations; microwave spectroscopy; equilibrium structure; AB-INITIO DATA; LARGE-AMPLITUDE MOTION; REGULARIZING ALGORITHM; SPECTROSCOPIC DATA; FORCE-FIELD; BASIS-SETS; JOINT USE; GEOMETRY; SPECTRUM; SYSTEMS;

D O I：

10.1134/S0036024418100102

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The equilibrium structure of the 4-cyanopyridine molecule was determined from experimental data for the first time. The computations performed at the CCSD(T) level agree well with the results of the combined electron diffraction and microwave data analysis. The effect of the para-cyano substituent on the geometry of the pyridine ring is observed in comparison with the literature data for the pyridine molecule.

引用

页码：1970 / 1974

页数：5

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