Molecular structure of N-chlorosuccinimide studied by gas-phase electron diffraction and quantum-chemical methods

被引：4

作者：

Vishnevskiy, Yuri V. ^{[1
]}

Vogt, Natalja ^{[1
]}

Korepanov, Vitaliy I. ^{[2
]}

Ivanov, Arkadii A. ^{[3
]}

Vilkov, Lev V. ^{[3
]}

Kuznetsov, Vladimir V. ^{[4
]}

Mahova, Nina N. ^{[4
]}

机构：

[1] Univ Ulm, D-89069 Ulm, Germany

[2] Russian Acad Sci, Inst Problems Microelect Technol & High Pur, Chernogolovka 142432, Moscow Region, Russia

[3] Moscow MV Lomonosov State Univ, Dept Chem, Moscow, Russia

[4] Russian Acad Sci, ND Zelinskii Organ Chem Inst, Moscow, Russia

来源：

STRUCTURAL CHEMISTRY | 2009年 / 20卷 / 03期

基金：

俄罗斯基础研究基金会;

关键词：

N-chlorosuccinimide; Molecular structure; Gas-phase electron diffraction; Quantum-chemical calculations; IR and Raman spectra of the solid; MOGADOC DATABASE; SUCCINIMIDE; FORMAMIDE; SPECTROSCOPY; RESONANCE; MODEL;

D O I：

10.1007/s11224-009-9434-z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular structure of N-chlorosuccinimide has been studied by GED method at the nozzle temperature of 116 A degrees C. Vibrational corrections to the r (a) parameters, Delta(r (a) - r (e)), have been calculated using the scaled quadratic and cubic force constants from B3LYP/6-31G(df,p) calculations. The force field scaling has been carried out using the IR and Raman spectra of the solid N-chlorosuccinimide. The molecular skeleton and the bond conformation around nitrogen were found to be planar within large experimental errors. The equilibrium geometrical parameters derived from the experimental data assuming C (2v) molecular symmetry and those from MP2(fc)/6-311G(3df,2pd) calculations are in a good agreement.

引用

页码：435 / 442

页数：8

共 36 条

[1] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].