Structure of methyl 3-(trimethylammonium)benzoate iodide studied by X-ray diffraction, DFT calculations, NMR and FTIR spectra

被引：6

作者：

Szafran, M. ^{[1
]}

Katrusiak, A. ^{[1
]}

Kowalczyk, I. ^{[1
]}

Komasa, A. ^{[1
]}

Dega-Szafran, Z. ^{[1
]}

机构：

[1] Adam Mickiewicz Univ, Fac Chem, PL-60780 Poznan, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1017卷

关键词：

Methyl 3-(trimethylammonium)benzoate iodide; X-ray diffraction; B3LYP calculations; FTIR and NMR spectra; DENSITY-FUNCTIONAL THERMOCHEMISTRY; VIBRATIONAL-SPECTRA; MATRIX-ISOLATION; CHEMICAL-SHIFTS; SCALING FACTORS; AB-INITIO; PREDICTION; ACID; MOLECULES; CONSTANTS;

D O I：

10.1016/j.molstruc.2012.02.051

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 structure of methyl 3-(trimethylammonium)benzoate iodide, 3-(Me)(3)N+C6H4CO2MeI-, (1a) has been determined by X-ray diffraction, DFT calculations and characterized by FTIR and NMR spectroscopy. The crystals are orthorhombic, space group Pnma and the structure is stabilized by interaction of 1 anion with the N, O(1) and O(2) atoms. The N center dot center dot center dot I distances vary between 4.541(3) and 7.752(3) angstrom. The correlation between the atomic distances and the Mulliken atomic charges is linear. Charge on the quaternary nitrogen atom depends on options used for generating electrostatic potential-derived charges. The interpretation of H-1 and C-13 NMR spectra in DMSO-d(6) has been based on 2D experiments and calculated GIAO/B3LYP/6-311G(d,p) magnetic isotropic shielding constants. The FTIR spectrum of the solid compound is consistent with the X-ray results. The probable assignments of the anharmonic experimental vibrational frequencies of the investigated ester (1a) based on the calculated harmonic frequencies are proposed. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：115 / 122

页数：8

共 47 条

[1] HETEROCYCLIC BETAINES - PYRIDINIUM (IMIDAZOLIUM) AZOLATE INNER SALTS WITH SEVERAL INTERANNULAR LINKAGES [J].