摘要: Computation of the ring strain energy 1,1-dimethylcyclobutane with a variety methods reveals that there is no significant enthalpic component gem-dimethyl effect as measured by energy.
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Michael F. Bräu, Arno Pfitzner, HgI2⋅As4S4: An Adduct from HgI2 Molecules and Undistorted As4S4 Cages Angewandte Chemie. ,vol. 45, pp. 4464- 4467 ,(2006) , 10.1002/ANIE.200600690
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Peter R. Schreiner, Andrey A. Fokin, Robert A. Pascal,, Armin de Meijere, Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences. Organic Letters. ,vol. 8, pp. 3635- 3638 ,(2006) , 10.1021/OL0610486
Ashley L. Ringer, David H. Magers, Conventional Strain Energy in Dimethyl-Substituted Cyclobutane and thegem-Dimethyl Effect The Journal of Organic Chemistry. ,vol. 72, pp. 2533- 2537 ,(2007) , 10.1021/JO0624647
Philip George, Mendel Trachtman, Charles W. Bock, Alistair M. Brett, An alternative approach to the problem of assessing stabilization energies in cyclic conjugated hydrocarbons Theoretical Chemistry Accounts. ,vol. 38, pp. 121- 129 ,(1975) , 10.1007/BF00581469
Larry A. Curtiss, Krishnan Raghavachari, John A. Pople, Gaussian-2 theory using reduced Moller--Plesset orders Journal of Chemical Physics. ,vol. 98, pp. 1293- 1298 ,(1993) , 10.1063/1.464297
Catherine E. Check, Thomas M. Gilbert, Progressive Systematic Underestimation of Reaction Energies by the B3LYP Model as the Number of C−C Bonds Increases: Why Organic Chemists Should Use Multiple DFT Models for Calculations Involving Polycarbon Hydrocarbons Journal of Organic Chemistry. ,vol. 70, pp. 9828- 9834 ,(2005) , 10.1021/JO051545K
Steven M. Bachrach, The group equivalent reaction: An improved method for determining ring strain energy Journal of Chemical Education. ,vol. 67, pp. 907- ,(1990) , 10.1021/ED067P907
Anwar G. Baboul, Larry A. Curtiss, Paul C. Redfern, Krishnan Raghavachari, Gaussian-3 theory using density functional geometries and zero-point energies The Journal of Chemical Physics. ,vol. 110, pp. 7650- 7657 ,(1999) , 10.1063/1.478676
Paul C. Redfern, Peter Zapol, Larry A. Curtiss, Krishnan Raghavachari, Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1−C16 Alkanes† Journal of Physical Chemistry A. ,vol. 104, pp. 5850- 5854 ,(2000) , 10.1021/JP994429S