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Titolo:
Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol
Autore:
Koll, A; Melikova, SM; Karpfen, A; Wolschann, P;
Indirizzi:
Univ Wroclaw, Inst Chem, PL-50383 Wroclaw, Poland Univ Wroclaw Wroclaw Poland PL-50383 Inst Chem, PL-50383 Wroclaw, Poland St Petersburg Univ, Fac Phys, St Petersburg, Russia St Petersburg Univ StPetersburg Russia Fac Phys, St Petersburg, Russia Univ Vienna, Inst Theoret Chem & Mol Strukturbiol, A-1090 Vienna, Austria Univ Vienna Vienna Austria A-1090 l Strukturbiol, A-1090 Vienna, Austria
Titolo Testata:
JOURNAL OF MOLECULAR STRUCTURE
fascicolo: 1-3, volume: 559, anno: 2001,
pagine: 127 - 145
SICI:
0022-2860(20010107)559:1-3<127:SASCOI>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
PHASE ELECTRON-DIFFRACTION; STATE PROTON-TRANSFER; MANNICH-BASES; VIBRATIONAL-SPECTRA; MOLECULAR-GEOMETRY; MODEL COMPOUNDS; PHENOL; SALICYLALDEHYDE; BENZALDEHYDE; DERIVATIVES;
Keywords:
ab initio calculations; DFT methods; Mannich bases; dimethylbenzylamine; ortho-dimethylominomethylphenol intramolecular hydrogen bonding; gas-phase IR spectra;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
30
Recensione:
Indirizzi per estratti:
Indirizzo: Koll, A Univ Wroclaw, Inst Chem, Ul Joliot Curie 14, PL-50383 Wroclaw, Poland Univ Wroclaw Ul Joliot Curie 14 Wroclaw Poland PL-50383 w, Poland
Citazione:
A. Koll et al., "Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol", J MOL STRUC, 559(1-3), 2001, pp. 127-145

Abstract

Ab initio and density functional calculations are applied to analyse the structure of the Mannich base orrho-dimethylaminomethylphenol with emphasis on a detailed description of the properties of the intramolecular hydrogen bond. The calculated structures of the components, phenol and dimethylbenzylamine, are compared to the geometries of the hydrogen-bonded and open forms of the Mannich base. Additionally, the gas-phase infrared spectra of the Mannich base and of dimethylbenzylamine are presented. The experimental spectra are confronted with theoretical infrared spectra and interpreted with the aid of a detailed normal coordinate analysis. Trends in the modifications of computed harmonic force constants upon closure of the intramolecular hydrogen bond are monitored and discussed. (C) 2001 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 31/10/20 alle ore 23:49:25