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- W2028175105 abstract "An attempt was made to improve the tendency of Allinger's latest empirical force field MM2 to underestimate barrier heights of rotation about C-C single bonds. The strategies adopted are (1) to change the smallest possible number of parameters, (2) to reproduce the experimental barrier heights of central C-C bond rotation in several substituted ethanes and the calculated syn barrier of n-butane (5.2±0.4 kcal mol−12 by ab initio 4-31G calculation involving structure optimization by gradient method), (3) to re-adjust the van der Waals interactions by calibrating against short intramolecular H/H distances determined by neutron diffraction analysis, and (4) to comply with the major criteria used in the original construction of MM2 including calculations of layer spacings of n-hexane crystal, C-C bond length in diamond and axial-equatorial energy difference of methylcyclohexane. The best compromise was accomplished by changing the following five parameters while keeping the other original parameters intact: V3(C-C-C-C) 0.600, V3(H-C-C-H) 0.350 kcal mol-1, 1°(C-C) 1.526, r(C) 2.000, r(H) 1.426 Å. The modified force field performed as well as the original MM2 in reproducing bond lengths, valence and dihedral angles of 21 hydrocarbons. The standard deviation between the calculated and experimental heats of formation of 44 hydrocarbons was 0.59 kcal mol-1. The modified force field correctly reproduced chair-chair interconversion barrier of all-cis-l,2,3,4,5,6-hexamethylcyclohexane (calc. 16.7, obsd. 17.6 kcal mol-1)." @default.
- W2028175105 created "2016-06-24" @default.
- W2028175105 creator A5002998396 @default.
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- W2028175105 date "1983-01-01" @default.
- W2028175105 modified "2023-10-17" @default.
- W2028175105 title "A reparameterization of empirical hydrocarbon force field MM2 for improved performance in torsional energy surface calculations" @default.
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- W2028175105 doi "https://doi.org/10.1016/s0040-4020(01)82445-5" @default.
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