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Normal mode analysis of the vibrational spectrum of tropolone—A molecule with seven‐membered ring
Author(s) -
Rostkowska Hanna,
Lapinski Leszek,
Nowak Maciej J.,
Adamowicz Ludwik
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10327
Subject(s) - tropolone , ring (chemistry) , chemistry , normal mode , symmetry (geometry) , spectral line , spectrum (functional analysis) , molecule , density functional theory , computational chemistry , molecular physics , atomic physics , physics , quantum mechanics , geometry , mathematics , vibration , organic chemistry
Infrared spectra of tropolone (2‐hydroxy‐2,4,6‐cycloheptatriene‐1‐one) isolated in Ar and N 2 matrices are compared with the spectra theoretically calculated at the DFT (density functional theory) Becke, Lee, Yang, Paar (B3LYP)/6‐31++G** and Møller–Plesset of the second order (MP2)/6‐31+G* levels. The good agreement between experimental spectrum and DFT results allowed assignment of the bands observed in the IR spectrum to the theoretically predicted normal modes described in terms of potential energy distribution (PED). Internal coordinates describing in‐plane and out‐of‐plane deformations of the seven‐membered ring of D 7h symmetry (and for eight‐membered ring of D 8h symmetry) were designed for the purpose of normal mode analysis. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002