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A molecular dynamics approach concerning the structures of 2‐hydroxy‐ and 2‐methoxy‐benzyl methyl ethers based on the n J ( CH 2 , H ) long‐range spin–spin couplings
Author(s) -
Laatikainen Reino,
Tuppurainen Kari
Publication year - 1986
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260240707
Subject(s) - chemistry , torsion (gastropod) , ether , computational chemistry , ab initio , molecular dynamics , ab initio quantum chemistry methods , molecule , organic chemistry , medicine , surgery
A procedure for combining experimental NMR information and, for example, molecular mechanics is described. An iterative computer program and a strategy based on the approach are applied for the determination of the torsional behaviour of the CH 2 group in 2‐hydroxy‐ and 2‐methoxy‐benzyl methyl ethers. The analysis gives fairly well defined potentials of the torsion and angular density functions. The least‐squares model obtained for the 5 J ( CH 2 , H ) coupling is in accordance with previous observations. STO‐3G level ab initio calculations for 2‐hydroxybenzyl methyl ether are reported and are in reasonable agreement with the dynamic model.