TY - JOUR

T1 - Influence of hydrogen bonding on the conformation of ortho- aminomethylphenol

AU - Melikova, S. M.

AU - Koll, A.

AU - Karpfen, A.

AU - Wolschann, P.

N1 - Funding Information: The authors wish to thank the Hochschuljubiläumsstiftung der Stadt Wien for financial support and E. Liedl and A. Wolschann for technical assistance, as well as the ÖAD for financial support within the Polish–Austrian exchange program (17/98). S.M. thanks the Russian Foundation for Basic Research (project N 97-03-33658a).

PY - 2000

Y1 - 2000

N2 - Intramolecular hydrogen bonding in ortho-aminomethylphenol is analysed with the aid of ab initio and density functional theory calculations. Selected properties of the components, phenol and benzylamine, are compared to those of the hydrogen-bonded form of the Mannich base as well as that of the non-hydrogen-bonded structure. Additionally, the gas phase infrared spectrum of benzylamine is analysed in terms of the possible conformations of the molecule. (C) 2000 Elsevier Science B.V.

AB - Intramolecular hydrogen bonding in ortho-aminomethylphenol is analysed with the aid of ab initio and density functional theory calculations. Selected properties of the components, phenol and benzylamine, are compared to those of the hydrogen-bonded form of the Mannich base as well as that of the non-hydrogen-bonded structure. Additionally, the gas phase infrared spectrum of benzylamine is analysed in terms of the possible conformations of the molecule. (C) 2000 Elsevier Science B.V.

KW - Ab initio calculations

KW - Benzylamine

KW - Intramolecular hydrogen bonding

KW - Mannich bases

KW - Ortho- aminomethylphenol

UR - http://www.scopus.com/inward/record.url?scp=0034595158&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(99)00415-9

DO - 10.1016/S0022-2860(99)00415-9

M3 - Article

AN - SCOPUS:0034595158

VL - 523

SP - 223

EP - 239

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - 1-3

M1 - 11208

ER -