Molecular structure, NMR analyses, density functional theory and ab initio Hartree-Fock calculations of 3-phenylpropylamine

被引：6

作者：

Senyel, Mustafa ^{[1
]}

Unal, Arslan ^{[1
]}

Alver, Ozguer ^{[2
]}

机构：

[1] Anadolu Univ, Fac Sci, Dept Phys, TR-26470 Eskisehir, Turkey

[2] Anadolu Univ, Plant Drug & Sci Res Ctr, Eskisehir, Turkey

来源：

COMPTES RENDUS CHIMIE | 2009年 / 12卷 / 6-7期

关键词：

3-Phenylpropylamine; Molecular structure; NMR; Solvent effect; HF; DFT; C-13; H-1; DFT; SPECTRA; COMPLEX; SPECTROSCOPY; EXTRACTION;

D O I：

10.1016/j.crci.2008.11.002

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

H-1, C-13, DEPT, COSY, NOESY and HETCOR NMR spectra of 3-phenylpropylamine (3-PPA) have been reported in chloroform-d, dichloromethane-d, methanol-d, dimethylsulfoxide-d and acetone-d. Solvent effects on nuclear magnetic shielding and spin-spin coupling constants have been investigated. Molecular geometry and H-1, C-13 NMR chemical shifts of 3-PPA (C9H13N) have been calculated by means of the Hartree-Fock (HF), Becke-Lee-Yang-Parr (BLYP) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-311++G(d,p) basis set, respectively. The optimized structural parameters (bond lengths, bond and dihedral angles) of 3-PPA have been calculated with HF, BLYP and B3LYP at 6-311++G(d,p) level in the solvents used in this study. To cite this article: M. Senyel et al., C R. Chimie 12 (2009). (C) 2008 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

引用

页码：808 / 815

页数：8

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